N-[4-(1H-pyrazol-1-yl)phenyl]-2-[2-(pyridin-2-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 384917
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: C(=O)(N1C(CCc2ncccc2)CCCC1)Nc1ccc(n2nccc2)cc1
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccn1)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C22H25N5O/c28-22(25-19-9-12-21(13-10-19)27-17-5-15-24-27)26-16-4-2-7-20(26)11-8-18-6-1-3-14-23-18/h1,3,5-6,9-10,12-15,17,20H,2,4,7-8,11,16H2,(H,25,28)
• InChIKey: AGFGIVCPGXXGGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-pyrazol-1-yl)phenyl]-2-[2-(pyridin-2-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-[4-(pyrazol-1-yl)phenyl]-2-[2-(pyridin-2-yl)ethyl]piperidine-1-carboxamide
• 别名: N-[4-(1H-pyrazol-1-yl)phenyl]-2-(2-pyridin-2-ylethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.58577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3872547
• LogD (pH = 7.4): 3.4340284
• Log P: 3.434661
• 摩尔折射率: 110.9529 cm^3
• 极化性: 42.439587 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.05
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5