1-(1H-indol-2-ylmethyl)-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 576405
• Molecular Formular: C24H25N5O
• Molecular Mass: 399.4882
• Monoisotopic Mass: 399.20591045
• SMILES: c1([nH]c2c(c1)cccc2)CN1CC(C(=O)Nc2ccc(c3[nH]ncc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cc2c([nH]1)cccc2)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C24H25N5O/c30-24(27-20-9-7-17(8-10-20)23-11-12-25-28-23)19-5-3-13-29(15-19)16-21-14-18-4-1-2-6-22(18)26-21/h1-2,4,6-12,14,19,26H,3,5,13,15-16H2,(H,25,28)(H,27,30)
• InChIKey: RVNSJRTWUNFISB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indol-2-ylmethyl)-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(1H-indol-2-ylmethyl)-N-[4-(2H-pyrazol-3-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(1H-indol-2-ylmethyl)-N-[4-(1H-pyrazol-5-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.1030855
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.4775062
• LogD (pH = 7.4): 2.1966562
• Log P: 3.468136
• Molar Refractivity: 120.771 cm^3
• Polarizability: 47.83807 Å^3
• Polar Surface Area: 76.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 4.15
• LOG S: -5.36
• Polar Surface Area: 76.81 Å^2
• Rotatable Bonds: 5