N-({1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase ID: 585367
• Molecular Formular: C21H24ClN3OS
• Molecular Mass: 401.95276
• Monoisotopic Mass: 401.13286108
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)CN1CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)CN1CCCC(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C21H24ClN3OS/c1-14-17-10-16(22)6-7-18(17)24-19(14)13-25-8-2-4-15(12-25)11-23-21(26)20-5-3-9-27-20/h3,5-7,9-10,15,24H,2,4,8,11-13H2,1H3,(H,23,26)
• InChIKey: NFXWSWXQEALULG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-({1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• Synonyms: N-({1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-3-piperidinyl}methyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.15468
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4214228
• LogD (pH = 7.4): 3.1599073
• Log P: 4.3501096
• Molar Refractivity: 112.5159 cm^3
• Polarizability: 43.934837 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.48
• LOG S: -5.89
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 5