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

• ChemBase编号: 416742
• 分子式: C21H30N2O5
• 平均质量: 390.4733
• 单一同位素质量: 390.21547207
• SMILES: C1(CN(C(=O)NCC(=O)OCC)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)NCC(=O)OCC)Cc1ccccc1C
• InChI: InChI=1S/C21H30N2O5/c1-4-27-18(24)14-22-20(26)23-12-8-11-21(15-23,19(25)28-5-2)13-17-10-7-6-9-16(17)3/h6-7,9-10H,4-5,8,11-15H2,1-3H3,(H,22,26)
• InChIKey: KIYAWLCCESKSSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.931878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.667408
• LogD (pH = 7.4): 2.667408
• Log P: 2.667408
• 摩尔折射率: 105.4188 cm^3
• 极化性: 41.051025 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: 4.45
• LOG S: -5.49
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5