N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-4-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 640630
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: n1(nccc1)c1ccc(C(=O)NCC(N2CCCCC2)c2cnccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cccn1)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C22H25N5O/c28-22(18-7-9-20(10-8-18)27-15-5-12-25-27)24-17-21(19-6-4-11-23-16-19)26-13-2-1-3-14-26/h4-12,15-16,21H,1-3,13-14,17H2,(H,24,28)
• InChIKey: QBBPHXPWBQRNLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-4-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-4-(pyrazol-1-yl)benzamide
• Synonyms: N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)-4-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.363878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40624118
• LogD (pH = 7.4): 2.1060562
• Log P: 2.568959
• Molar Refractivity: 110.6818 cm^3
• Polarizability: 42.626488 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.48
• LOG S: -1.9
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6