3-phenyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 423769
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(C(=O)NC2CCN(Cc3ncccc3)CC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H23N5O/c27-21(19-14-23-25-20(19)16-6-2-1-3-7-16)24-17-9-12-26(13-10-17)15-18-8-4-5-11-22-18/h1-8,11,14,17H,9-10,12-13,15H2,(H,23,25)(H,24,27)
• InChIKey: FZAGCODFPIKHJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-phenyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1H-pyrazole-4-carboxamide
• Synonyms: 3-phenyl-N-[1-(2-pyridinylmethyl)-4-piperidinyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.930451
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.38299963
• LogD (pH = 7.4): 1.8184391
• Log P: 1.9999006
• Molar Refractivity: 105.8693 cm^3
• Polarizability: 41.48276 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: 1.04
• LOG S: -1.42
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5