1-[2-(4-methoxyphenyl)ethyl]-N-[2-(3-methylpyridin-2-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 657000
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1(C(=O)CCC(C(=O)NCCc2ncccc2C)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCCc1ncccc1C
• InChI: InChI=1S/C23H29N3O3/c1-17-4-3-13-24-21(17)11-14-25-23(28)19-7-10-22(27)26(16-19)15-12-18-5-8-20(29-2)9-6-18/h3-6,8-9,13,19H,7,10-12,14-16H2,1-2H3,(H,25,28)
• InChIKey: MRJNXDMHRQYRFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-N-[2-(3-methylpyridin-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-N-[2-(3-methylpyridin-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-N-[2-(3-methyl-2-pyridinyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.4940605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9470136
• LogD (pH = 7.4): 2.0762422
• Log P: 2.0781906
• 摩尔折射率: 112.0653 cm^3
• 极化性: 43.407967 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.98
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7