2-chloro-N-{[1-(4-ethylbenzenesulfonyl)piperidin-3-yl]methyl}benzamide

• ChemBase ID: 518393
• Molecular Formular: C21H25ClN2O3S
• Molecular Mass: 420.9528
• Monoisotopic Mass: 420.12744135
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2c(Cl)cccc2)CCC1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)S(=O)(=O)N1CCCC(C1)CNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C21H25ClN2O3S/c1-2-16-9-11-18(12-10-16)28(26,27)24-13-5-6-17(15-24)14-23-21(25)19-7-3-4-8-20(19)22/h3-4,7-12,17H,2,5-6,13-15H2,1H3,(H,23,25)
• InChIKey: NOPBEBBPGMEYQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[1-(4-ethylbenzenesulfonyl)piperidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 2-chloro-N-{[1-(4-ethylbenzenesulfonyl)piperidin-3-yl]methyl}benzamide
• Synonyms: 2-chloro-N-({1-[(4-ethylphenyl)sulfonyl]-3-piperidinyl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.607553
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9750197
• LogD (pH = 7.4): 3.9750195
• Log P: 3.9750197
• Molar Refractivity: 112.6716 cm^3
• Polarizability: 43.852913 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.8
• LOG S: -5.87
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4