N-({1-[(3-cyanophenyl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide

• ChemBase ID: 539569
• Molecular Formular: C21H25N3O2S
• Molecular Mass: 383.5071
• Monoisotopic Mass: 383.16674806
• SMILES: S(=O)(=O)(NCC1CN(Cc2cc(C#N)ccc2)CCC1)Cc1ccccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCCC(C1)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C21H25N3O2S/c22-13-19-8-4-9-20(12-19)15-24-11-5-10-21(16-24)14-23-27(25,26)17-18-6-2-1-3-7-18/h1-4,6-9,12,21,23H,5,10-11,14-17H2
• InChIKey: ZOKQQXVHVBSPBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3-cyanophenyl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• IUPAC Traditional name: N-({1-[(3-cyanophenyl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• Synonyms: N-{[1-(3-cyanobenzyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.615092
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.48943353
• LogD (pH = 7.4): 2.1953917
• Log P: 2.6746218
• Molar Refractivity: 108.2045 cm^3
• Polarizability: 42.585327 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.52
• LOG S: -3.4
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 6