N-[4-(1H-pyrazol-5-yl)phenyl]-1-(quinolin-8-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 448606
• Molecular Formular: C25H25N5O
• Molecular Mass: 411.4989
• Monoisotopic Mass: 411.20591045
• SMILES: C(=O)(C1CN(Cc2c3ncccc3ccc2)CCC1)Nc1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cccc2c1nccc2)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C25H25N5O/c31-25(28-22-10-8-18(9-11-22)23-12-14-27-29-23)21-7-3-15-30(17-21)16-20-5-1-4-19-6-2-13-26-24(19)20/h1-2,4-6,8-14,21H,3,7,15-17H2,(H,27,29)(H,28,31)
• InChIKey: SQJXGAZVGQRYPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1H-pyrazol-5-yl)phenyl]-1-(quinolin-8-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(2H-pyrazol-3-yl)phenyl]-1-(quinolin-8-ylmethyl)piperidine-3-carboxamide
• Synonyms: N-[4-(1H-pyrazol-5-yl)phenyl]-1-(8-quinolinylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.103594
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.31630537
• LogD (pH = 7.4): 1.8043311
• Log P: 3.6070278
• Molar Refractivity: 123.7283 cm^3
• Polarizability: 49.25527 Å^3
• Polar Surface Area: 73.91 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: 4.05
• LOG S: -5.25
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5