1-(cyclohexylmethyl)-N-[(2-methyl-1H-indol-5-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 826542
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc3cc([nH]c3cc2)C)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCc1ccc2c(c1)cc([nH]2)C
• InChI: InChI=1S/C23H31N3O2/c1-16-11-20-12-18(7-9-21(20)25-16)13-24-23(28)19-8-10-22(27)26(15-19)14-17-5-3-2-4-6-17/h7,9,11-12,17,19,25H,2-6,8,10,13-15H2,1H3,(H,24,28)
• InChIKey: VMUMGQLHBIEVNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-N-[(2-methyl-1H-indol-5-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-(cyclohexylmethyl)-N-[(2-methyl-1H-indol-5-yl)methyl]-6-oxopiperidine-3-carboxamide
• Synonyms: 1-(cyclohexylmethyl)-N-[(2-methyl-1H-indol-5-yl)methyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.75707
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0211003
• LogD (pH = 7.4): 3.0211005
• Log P: 3.0211005
• Molar Refractivity: 111.1542 cm^3
• Polarizability: 44.038982 Å^3
• Polar Surface Area: 65.2 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: 3.85
• LOG S: -5.04
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5