1-[2-(dimethylamino)ethyl]-N-[3-(2-methoxyphenyl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 471045
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)CCC(C(=O)NCCCc2c(OC)cccc2)C1)CCN(C)C
• Canonical SMILES: COc1ccccc1CCCNC(=O)C1CCC(=O)N(C1)CCN(C)C
• InChI: InChI=1S/C20H31N3O3/c1-22(2)13-14-23-15-17(10-11-19(23)24)20(25)21-12-6-8-16-7-4-5-9-18(16)26-3/h4-5,7,9,17H,6,8,10-15H2,1-3H3,(H,21,25)
• InChIKey: ZROSQLYCLFWPDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 103.0113 cm^3
• 极化性: 40.000553 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.8008375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6519787
• LogD (pH = 7.4): 0.10333534
• Log P: 1.2026972

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -1.89