1-(1H-indol-2-ylmethyl)-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase ID: 786340
• Molecular Formular: C24H25N5O
• Molecular Mass: 399.4882
• Monoisotopic Mass: 399.20591045
• SMILES: N1(C(C(=O)Nc2ccc(n3nccc3)cc2)CCCC1)Cc1[nH]c2c(c1)cccc2
• Canonical SMILES: O=C(C1CCCCN1Cc1cc2c([nH]1)cccc2)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C24H25N5O/c30-24(27-19-9-11-21(12-10-19)29-15-5-13-25-29)23-8-3-4-14-28(23)17-20-16-18-6-1-2-7-22(18)26-20/h1-2,5-7,9-13,15-16,23,26H,3-4,8,14,17H2,(H,27,30)
• InChIKey: BAZCDLLUMUUMLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.349425
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.290318
• LogD (pH = 7.4): 3.7807958
• Log P: 3.9938319
• Molar Refractivity: 120.1756 cm^3
• Polarizability: 47.14024 Å^3
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.54
• LOG S: -5.4
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 5