ethyl 2-(1-{1-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-amido}cyclohexyl)acetate

• ChemBase编号: 670604
• 分子式: C24H34N2O5
• 平均质量: 430.53716
• 单一同位素质量: 430.2467722
• SMILES: N1(C(=O)CCC(C(=O)NC2(CC(=O)OCC)CCCCC2)C1)Cc1c(OC)cccc1
• Canonical SMILES: CCOC(=O)CC1(CCCCC1)NC(=O)C1CCC(=O)N(C1)Cc1ccccc1OC
• InChI: InChI=1S/C24H34N2O5/c1-3-31-22(28)15-24(13-7-4-8-14-24)25-23(29)19-11-12-21(27)26(17-19)16-18-9-5-6-10-20(18)30-2/h5-6,9-10,19H,3-4,7-8,11-17H2,1-2H3,(H,25,29)
• InChIKey: KCGCYNAQPFONNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.353299
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3915594
• LogD (pH = 7.4): 2.39156
• Log P: 2.39156
• 摩尔折射率: 116.8417 cm^3
• 极化性: 45.89556 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.37
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6