1-(2-methoxyethyl)-6-oxo-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 708117
• 分子式: C20H35N3O3
• 平均质量: 365.5102
• 单一同位素质量: 365.267842
• SMILES: N1(C(=O)CCC(C(=O)NCC2(N3CCCCC3)CCCC2)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCC1(CCCC1)N1CCCCC1
• InChI: InChI=1S/C20H35N3O3/c1-26-14-13-22-15-17(7-8-18(22)24)19(25)21-16-20(9-3-4-10-20)23-11-5-2-6-12-23/h17H,2-16H2,1H3,(H,21,25)
• InChIKey: KYEUXQRJKANZKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-6-oxo-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-6-oxo-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-6-oxo-N-{[1-(1-piperidinyl)cyclopentyl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.873516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.346153
• LogD (pH = 7.4): -0.9280342
• Log P: 0.9845266
• 摩尔折射率: 102.0678 cm^3
• 极化性: 40.024403 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -1.73
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6