1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 520674
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccncc2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCc1ccncc1
• InChI: InChI=1S/C21H25N3O3/c1-27-19-5-2-16(3-6-19)10-13-24-15-18(4-7-20(24)25)21(26)23-14-17-8-11-22-12-9-17/h2-3,5-6,8-9,11-12,18H,4,7,10,13-15H2,1H3,(H,23,26)
• InChIKey: AEBSEJHKRJTFDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-(4-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.191394
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1365974
• LogD (pH = 7.4): 1.2446636
• Log P: 1.2462846
• 摩尔折射率: 102.8469 cm^3
• 极化性: 39.80078 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -1.41
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7