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

• ChemBase ID: 851812
• Molecular Formular: C25H25N5O
• Molecular Mass: 411.4989
• Monoisotopic Mass: 411.20591045
• SMILES: N1(C(C(=O)Nc2ccc(n3nccc3)cc2)CCCC1)Cc1nc2c(cc1)cccc2
• Canonical SMILES: O=C(C1CCCCN1Cc1ccc2c(n1)cccc2)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C25H25N5O/c31-25(28-20-11-13-22(14-12-20)30-17-5-15-26-30)24-8-3-4-16-29(24)18-21-10-9-19-6-1-2-7-23(19)27-21/h1-2,5-7,9-15,17,24H,3-4,8,16,18H2,(H,28,31)
• InChIKey: UMLPUGIUZXFAFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.371189
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.112781
• LogD (pH = 7.4): 4.1546535
• Log P: 4.2141953
• Molar Refractivity: 122.6107 cm^3
• Polarizability: 48.557014 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.44
• LOG S: -5.5
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5