2-(1H-pyrazol-1-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]benzamide

• ChemBase ID: 381279
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(C(=O)NC2CN(Cc3ncccc3)CCC2)c(n2nccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1n1cccn1)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C21H23N5O/c27-21(19-9-1-2-10-20(19)26-14-6-12-23-26)24-18-8-5-13-25(16-18)15-17-7-3-4-11-22-17/h1-4,6-7,9-12,14,18H,5,8,13,15-16H2,(H,24,27)
• InChIKey: WCUXSXFIQYMSSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]benzamide
• IUPAC Traditional name: 2-(pyrazol-1-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]benzamide
• Synonyms: 2-(1H-pyrazol-1-yl)-N-[1-(2-pyridinylmethyl)-3-piperidinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.202891
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9304526
• LogD (pH = 7.4): 2.1172686
• Log P: 2.2058623
• Molar Refractivity: 105.5586 cm^3
• Polarizability: 40.78929 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: 2.66
• LOG S: -4.14
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5