N-(1H-indol-4-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 560316
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: N1(C(=O)CCC(C(=O)NCc2c3c([nH]cc3)ccc2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C24H27N3O3/c1-30-20-8-5-17(6-9-20)12-14-27-16-19(7-10-23(27)28)24(29)26-15-18-3-2-4-22-21(18)11-13-25-22/h2-6,8-9,11,13,19,25H,7,10,12,14-16H2,1H3,(H,26,29)
• InChIKey: XWZYACWEECGXQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.49886
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5627189
• LogD (pH = 7.4): 2.562719
• Log P: 2.562719
• 摩尔折射率: 116.0903 cm^3
• 极化性: 45.90595 Å^3
• 极化表面积: 74.43 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: 3
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.19
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 6