ethyl 4-(1-cycloheptyl-6-oxopiperidine-3-amido)piperidine-1-carboxylate

• ChemBase编号: 694216
• 分子式: C21H35N3O4
• 平均质量: 393.5203
• 单一同位素质量: 393.26275662
• SMILES: N1(CC(C(=O)NC2CCN(C(=O)OCC)CC2)CCC1=O)C1CCCCCC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CCC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C21H35N3O4/c1-2-28-21(27)23-13-11-17(12-14-23)22-20(26)16-9-10-19(25)24(15-16)18-7-5-3-4-6-8-18/h16-18H,2-15H2,1H3,(H,22,26)
• InChIKey: NENMWOMEOVATSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-cycloheptyl-6-oxopiperidine-3-amido)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(1-cycloheptyl-6-oxopiperidine-3-amido)piperidine-1-carboxylate
• 别名: ethyl 4-{[(1-cycloheptyl-6-oxo-3-piperidinyl)carbonyl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.678462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.357659
• LogD (pH = 7.4): 1.3576596
• Log P: 1.3576596
• 摩尔折射率: 106.2701 cm^3
• 极化性: 41.578373 Å^3
• 极化表面积: 78.95 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: 2.38
• LOG S: -4.93
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3