ethyl 2-[1-(1-cyclopropyl-6-oxopiperidine-3-amido)cyclohexyl]acetate

• ChemBase编号: 367086
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: N1(CC(C(=O)NC2(CC(=O)OCC)CCCCC2)CCC1=O)C1CC1
• Canonical SMILES: CCOC(=O)CC1(CCCCC1)NC(=O)C1CCC(=O)N(C1)C1CC1
• InChI: InChI=1S/C19H30N2O4/c1-2-25-17(23)12-19(10-4-3-5-11-19)20-18(24)14-6-9-16(22)21(13-14)15-7-8-15/h14-15H,2-13H2,1H3,(H,20,24)
• InChIKey: SVTWNGSFMSVLPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-(1-cyclopropyl-6-oxopiperidine-3-amido)cyclohexyl]acetate
• IUPAC传统名: ethyl 2-[1-(1-cyclopropyl-6-oxopiperidine-3-amido)cyclohexyl]acetate
• 别名: ethyl (1-{[(1-cyclopropyl-6-oxo-3-piperidinyl)carbonyl]amino}cyclohexyl)acetate

理论计算性质

JChem

• Acid pKa: 15.476173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2903221
• LogD (pH = 7.4): 1.2903227
• Log P: 1.2903227
• 摩尔折射率: 92.9771 cm^3
• 极化性: 36.759365 Å^3
• 极化表面积: 75.71 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: 2.43
• LOG S: -3.04
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5