ethyl 1-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 524400
• 分子式: C21H30N2O6
• 平均质量: 406.4727
• 单一同位素质量: 406.21038669
• SMILES: C1(CN(C(=O)NCC(=O)OCC)CCC1)(C(=O)OCC)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)NCC(=O)OCC)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H30N2O6/c1-4-28-18(24)14-22-20(26)23-11-7-10-21(15-23,19(25)29-5-2)13-16-8-6-9-17(12-16)27-3/h6,8-9,12H,4-5,7,10-11,13-15H2,1-3H3,(H,22,26)
• InChIKey: VGKVADUMOAPXHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-{[(2-ethoxy-2-oxoethyl)amino]carbonyl}-3-(3-methoxybenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.602263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9963154
• LogD (pH = 7.4): 1.9963154
• Log P: 1.9963155
• 摩尔折射率: 106.8408 cm^3
• 极化性: 41.830826 Å^3
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.92
• LOG S: -5.03
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 5