ethyl 1-[(3-acetylphenyl)carbamoyl]-3-(2-phenylethyl)piperidine-3-carboxylate

• ChemBase编号: 365319
• 分子式: C25H30N2O4
• 平均质量: 422.5167
• 单一同位素质量: 422.22055745
• SMILES: C1(CN(C(=O)Nc2cc(C(=O)C)ccc2)CCC1)(C(=O)OCC)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Nc1cccc(c1)C(=O)C)CCc1ccccc1
• InChI: InChI=1S/C25H30N2O4/c1-3-31-23(29)25(15-13-20-9-5-4-6-10-20)14-8-16-27(18-25)24(30)26-22-12-7-11-21(17-22)19(2)28/h4-7,9-12,17H,3,8,13-16,18H2,1-2H3,(H,26,30)
• InChIKey: KQDVNZWBOIQQMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3-acetylphenyl)carbamoyl]-3-(2-phenylethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(3-acetylphenyl)carbamoyl]-3-(2-phenylethyl)piperidine-3-carboxylate
• 别名: ethyl 1-{[(3-acetylphenyl)amino]carbonyl}-3-(2-phenylethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.116754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.193086
• LogD (pH = 7.4): 4.193085
• Log P: 4.193086
• 摩尔折射率: 121.3375 cm^3
• 极化性: 46.28171 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.66
• LOG S: -7.0
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6