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

• ChemBase编号: 466794
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: C1(C(=O)N(CCn2c(ncc2)C)C)CN(C(=O)CC1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)N(CCn1ccnc1C)C
• InChI: InChI=1S/C20H33N5O3/c1-17-21-6-9-24(17)11-10-22(2)20(27)18-4-5-19(26)25(16-18)8-3-7-23-12-14-28-15-13-23/h6,9,18H,3-5,7-8,10-16H2,1-2H3
• InChIKey: JHTCXAGVRWORHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[3-(4-morpholinyl)propyl]-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): -3.4280288
• LogD (pH = 7.4): -1.3629944
• Log P: -1.0022076
• 摩尔折射率: 107.7973 cm^3
• 极化性: 41.578228 Å^3
• 极化表面积: 70.91 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: 6
• 质子供体: 0
• Log P: 0.26
• LOG S: 0.23
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 8