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

• ChemBase ID: 456127
• Molecular Formular: C23H27N3O
• Molecular Mass: 361.47998
• Monoisotopic Mass: 361.2154125
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CN(C(C)C)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C23H27N3O/c1-16(2)26-12-6-9-19(15-26)23(27)24-20-10-5-8-17(13-20)22-14-18-7-3-4-11-21(18)25-22/h3-5,7-8,10-11,13-14,16,19,25H,6,9,12,15H2,1-2H3,(H,24,27)
• InChIKey: XZRYNCQVXBPIBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indol-2-yl)phenyl]-1-(propan-2-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(1H-indol-2-yl)phenyl]-1-isopropylpiperidine-3-carboxamide
• Synonyms: N-[3-(1H-indol-2-yl)phenyl]-1-isopropyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.761597
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8951817
• LogD (pH = 7.4): 2.139462
• Log P: 4.292861
• Molar Refractivity: 111.7609 cm^3
• Polarizability: 45.182438 Å^3
• Polar Surface Area: 48.13 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: 5.0
• LOG S: -5.47
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 3