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

• ChemBase编号: 367108
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: N1(CC(C(=O)NCC2(N3CCOCC3)CCCC2)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C21H35N3O3/c25-19-8-7-17(15-24(19)18-5-1-2-6-18)20(26)22-16-21(9-3-4-10-21)23-11-13-27-14-12-23/h17-18H,1-16H2,(H,22,26)
• InChIKey: UHSDUZKJQJFVOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.817967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31001773
• LogD (pH = 7.4): 1.1332177
• Log P: 1.3173374
• 摩尔折射率: 104.37 cm^3
• 极化性: 41.139202 Å^3

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.3