N-{[1-(dimethylamino)cyclohexyl]methyl}-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 693872
• 分子式: C21H38N4O3
• 平均质量: 394.55142
• 单一同位素质量: 394.2943911
• SMILES: N1(C(=O)CCC(C(=O)NCC2(N(C)C)CCCCC2)C1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCC1(CCCCC1)N(C)C
• InChI: InChI=1S/C21H38N4O3/c1-23(2)21(8-4-3-5-9-21)17-22-20(27)18-6-7-19(26)25(16-18)11-10-24-12-14-28-15-13-24/h18H,3-17H2,1-2H3,(H,22,27)
• InChIKey: WEBNRSNKQLOMIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.895967
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8319044
• LogD (pH = 7.4): -1.680192
• Log P: 0.4258487
• 摩尔折射率: 110.5769 cm^3
• 极化性: 43.3915 Å^3
• 极化表面积: 65.12 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: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: 0.1
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6