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

• ChemBase ID: 320531
• Molecular Formular: C24H25N5O
• Molecular Mass: 399.4882
• Monoisotopic Mass: 399.20591045
• SMILES: c1([nH]c2c(c1)cccc2)CN1CCC(C(=O)Nc2ccc(n3nccc3)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cc2c([nH]1)cccc2)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C24H25N5O/c30-24(27-20-6-8-22(9-7-20)29-13-3-12-25-29)18-10-14-28(15-11-18)17-21-16-19-4-1-2-5-23(19)26-21/h1-9,12-13,16,18,26H,10-11,14-15,17H2,(H,27,30)
• InChIKey: KBYCTNHNGKWNPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.077228
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.652253
• LogD (pH = 7.4): 2.4037693
• Log P: 3.5266368
• Molar Refractivity: 120.5856 cm^3
• Polarizability: 47.140358 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: 3.43
• LOG S: -5.66
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 5