1-butanoyl-N-[3-(1H-indol-2-yl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 374977
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CCN(C(=O)CCC)CC2)ccc1
• Canonical SMILES: CCCC(=O)N1CCC(CC1)C(=O)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C24H27N3O2/c1-2-6-23(28)27-13-11-17(12-14-27)24(29)25-20-9-5-8-18(15-20)22-16-19-7-3-4-10-21(19)26-22/h3-5,7-10,15-17,26H,2,6,11-14H2,1H3,(H,25,29)
• InChIKey: HWMIUNYPJRDCSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butanoyl-N-[3-(1H-indol-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-butanoyl-N-[3-(1H-indol-2-yl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-butyryl-N-[3-(1H-indol-2-yl)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.810924
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7355692
• LogD (pH = 7.4): 3.7355692
• Log P: 3.7355692
• Molar Refractivity: 116.2466 cm^3
• Polarizability: 46.62809 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: 2.96
• LOG S: -6.17
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 3