N-[3-(1H-pyrazol-5-yl)phenyl]-2-[2-(pyridin-2-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 781663
• 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)Nc1cc(c2[nH]ncc2)ccc1
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccn1)Nc1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C22H25N5O/c28-22(25-19-8-5-6-17(16-19)21-12-14-24-26-21)27-15-4-2-9-20(27)11-10-18-7-1-3-13-23-18/h1,3,5-8,12-14,16,20H,2,4,9-11,15H2,(H,24,26)(H,25,28)
• InChIKey: CXQKVZCZTIMARX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-pyrazol-5-yl)phenyl]-2-[2-(pyridin-2-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-[3-(2H-pyrazol-3-yl)phenyl]-2-[2-(pyridin-2-yl)ethyl]piperidine-1-carboxamide
• 别名: N-[3-(1H-pyrazol-5-yl)phenyl]-2-(2-pyridin-2-ylethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.914005
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1727467
• LogD (pH = 7.4): 3.2196062
• Log P: 3.220253
• 摩尔折射率: 111.2923 cm^3
• 极化性: 43.122692 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 2.93
• LOG S: -3.14
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5