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

• ChemBase编号: 591922
• 分子式: C21H30ClN3O3
• 平均质量: 407.9342
• 单一同位素质量: 407.19756952
• SMILES: N1(C(=O)CCC(C(=O)NCC(N2CCOCC2)(C)C)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C21H30ClN3O3/c1-21(2,25-9-11-28-12-10-25)15-23-20(27)17-5-8-19(26)24(14-17)13-16-3-6-18(22)7-4-16/h3-4,6-7,17H,5,8-15H2,1-2H3,(H,23,27)
• InChIKey: DBDCXZBZLFZARS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.066714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51703393
• LogD (pH = 7.4): 1.6363012
• Log P: 1.7098345
• 摩尔折射率: 110.1284 cm^3
• 极化性: 43.010815 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -2.18
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6