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

• ChemBase编号: 408779
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: N1(C(=O)CCC(C(=O)N(CCN2CCOCC2)C)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)N(CCN1CCOCC1)C
• InChI: InChI=1S/C22H33N3O4/c1-23(11-12-24-13-15-29-16-14-24)22(27)19-5-8-21(26)25(17-19)10-9-18-3-6-20(28-2)7-4-18/h3-4,6-7,19H,5,8-17H2,1-2H3
• InChIKey: DTTIVLHKSGKSRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.08288088
• LogD (pH = 7.4): 0.73153275
• Log P: 0.76330405
• 摩尔折射率: 112.3815 cm^3
• 极化性: 43.656788 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 2.16
• LOG S: -0.06
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7