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

• ChemBase编号: 363729
• 分子式: C21H35N5O3
• 平均质量: 405.5343
• 单一同位素质量: 405.27399001
• SMILES: N1(C(=O)CCC(C(=O)NCCCn2c(ncc2)CC)C1)CCCN1CCOCC1
• Canonical SMILES: CCc1nccn1CCCNC(=O)C1CCC(=O)N(C1)CCCN1CCOCC1
• InChI: InChI=1S/C21H35N5O3/c1-2-19-22-8-12-25(19)10-3-7-23-21(28)18-5-6-20(27)26(17-18)11-4-9-24-13-15-29-16-14-24/h8,12,18H,2-7,9-11,13-17H2,1H3,(H,23,28)
• InChIKey: PGEZGIRYZJFOMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.681077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.873992
• LogD (pH = 7.4): -0.7828526
• Log P: -0.4653881
• 摩尔折射率: 112.3929 cm^3
• 极化性: 43.414 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.52
• LOG S: -1.61
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 9