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

• ChemBase编号: 849886
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: N1(CC(C(=O)NCC2(N3CCOCC3)CCCC2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C19H31N3O3/c23-17-6-3-15(13-22(17)16-4-5-16)18(24)20-14-19(7-1-2-8-19)21-9-11-25-12-10-21/h15-16H,1-14H2,(H,20,24)
• InChIKey: QAPJLARJNMQLSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.748344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1991549
• LogD (pH = 7.4): 0.24408033
• Log P: 0.42820004
• 摩尔折射率: 95.168 cm^3
• 极化性: 37.46472 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -1.1
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5