ethyl 2-[1-(1-cycloheptyl-6-oxopiperidin-3-yl)-N-methylformamido]acetate

• ChemBase编号: 402625
• 分子式: C18H30N2O4
• 平均质量: 338.4418
• 单一同位素质量: 338.22055745
• SMILES: N1(CC(C(=O)N(CC(=O)OCC)C)CCC1=O)C1CCCCCC1
• Canonical SMILES: CCOC(=O)CN(C(=O)C1CCC(=O)N(C1)C1CCCCCC1)C
• InChI: InChI=1S/C18H30N2O4/c1-3-24-17(22)13-19(2)18(23)14-10-11-16(21)20(12-14)15-8-6-4-5-7-9-15/h14-15H,3-13H2,1-2H3
• InChIKey: OWMMHJQKDNRTCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-(1-cycloheptyl-6-oxopiperidin-3-yl)-N-methylformamido]acetate
• IUPAC传统名: ethyl 2-[1-(1-cycloheptyl-6-oxopiperidin-3-yl)-N-methylformamido]acetate
• 别名: ethyl N-[(1-cycloheptyl-6-oxo-3-piperidinyl)carbonyl]-N-methylglycinate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3322212
• LogD (pH = 7.4): 1.3322214
• Log P: 1.3322214
• 摩尔折射率: 90.6746 cm^3
• 极化性: 35.643524 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -2.62
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4