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

• ChemBase ID: 559289
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: C(=O)(C1CN(Cc2cnccc2)CCC1)Nc1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cccnc1)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C21H23N5O/c27-21(24-19-7-5-17(6-8-19)20-9-11-23-25-20)18-4-2-12-26(15-18)14-16-3-1-10-22-13-16/h1,3,5-11,13,18H,2,4,12,14-15H2,(H,23,25)(H,24,27)
• InChIKey: ANTJXGYIBQOMDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.10315
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6147268
• LogD (pH = 7.4): 1.1426104
• Log P: 2.2317007
• Molar Refractivity: 107.6501 cm^3
• Polarizability: 41.674454 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: 2.67
• LOG S: -4.03
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5