Oprea1_069833,AH-487/15274470,IUPAC Name: 4-[[4-(phenylmethyl)piperidi

[Synonyms]
Oprea1_069833
AH-487/15274470

[Structure]

[ Properties Computed from Structure]

Molecular Weight	531.70878 [g/mol]
Molecular Formula	C31H37N3O3S
XLogP	5.5
H-Bond Donor	1
H-Bond Acceptor	5
Rotatable Bond Count	8
Tautomer Count	2
Exact Mass	531.255563
MonoIsotopic Mass	531.255563
Topological Polar Surface Area	69.7
Heavy Atom Count	38
Formal Charge	0
Complexity	823
Isotope Atom Count	0
Defined Atom StereoCenter Count	0
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

[ Descriptors Computed from Structure]
IUPAC Name: 4-[[4-(phenylmethyl)piperidin-1-yl]methyl]-N-(4-piperidin-1-
ylsulfonylphenyl)benzamide
Canonical SMILES: C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)CN4CCC(CC4)CC5=CC=CC=
C5
InChI: InChI=1/C31H37N3O3S/c35-31(32-29-13-15-30(16-14-29)38(36,
37)34-19-5-2-6-20-34)28-11-9-27(10-12-28)24-33-21-17-26(18-22-33)23-25-
7-3-1-4-8-25/h1,3-4,7-16,26H,2,5-6,17-24H2,(H,32,35)/f/h32H