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

• ChemBase编号: 338901
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: N1(CC(C(=O)N(CC2(N3CCOCC3)CCCCC2)C)CCC1=O)C1CC1
• Canonical SMILES: O=C(N(CC1(CCCCC1)N1CCOCC1)C)C1CCC(=O)N(C1)C1CC1
• InChI: InChI=1S/C21H35N3O3/c1-22(20(26)17-5-8-19(25)24(15-17)18-6-7-18)16-21(9-3-2-4-10-21)23-11-13-27-14-12-23/h17-18H,2-16H2,1H3
• InChIKey: LAYMVLUKVTUKSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.90818626
• LogD (pH = 7.4): 0.7346516
• Log P: 1.0964447
• 摩尔折射率: 104.6657 cm^3
• 极化性: 41.139202 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -1.02
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5