2-chloro-N-{[1-(1H-indole-5-carbonyl)piperidin-3-yl]methyl}benzamide

• ChemBase ID: 317830
• Molecular Formular: C22H22ClN3O2
• Molecular Mass: 395.88198
• Monoisotopic Mass: 395.14005464
• SMILES: N1(C(=O)c2cc3c([nH]cc3)cc2)CC(CNC(=O)c2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)cc[nH]2)N1CCCC(C1)CNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C22H22ClN3O2/c23-19-6-2-1-5-18(19)21(27)25-13-15-4-3-11-26(14-15)22(28)17-7-8-20-16(12-17)9-10-24-20/h1-2,5-10,12,15,24H,3-4,11,13-14H2,(H,25,27)
• InChIKey: JIUOEVRJYBCASN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[1-(1H-indole-5-carbonyl)piperidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 2-chloro-N-{[1-(1H-indole-5-carbonyl)piperidin-3-yl]methyl}benzamide
• Synonyms: 2-chloro-N-{[1-(1H-indol-5-ylcarbonyl)-3-piperidinyl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.605435
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.360401
• LogD (pH = 7.4): 3.360401
• Log P: 3.3604012
• Molar Refractivity: 111.0364 cm^3
• Polarizability: 42.987766 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.34
• LOG S: -5.45
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4