ethyl 1-[2-(1H-imidazol-2-yl)benzoyl]-3-(2-phenylethyl)piperidine-3-carboxylate

• ChemBase编号: 757066
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: C(=O)(N1CC(C(=O)OCC)(CCc2ccccc2)CCC1)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccccc1c1[nH]ccn1)CCc1ccccc1
• InChI: InChI=1S/C26H29N3O3/c1-2-32-25(31)26(15-13-20-9-4-3-5-10-20)14-8-18-29(19-26)24(30)22-12-7-6-11-21(22)23-27-16-17-28-23/h3-7,9-12,16-17H,2,8,13-15,18-19H2,1H3,(H,27,28)
• InChIKey: OCEKGUKOGRRLOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(1H-imidazol-2-yl)benzoyl]-3-(2-phenylethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(1H-imidazol-2-yl)benzoyl]-3-(2-phenylethyl)piperidine-3-carboxylate
• 别名: ethyl 1-[2-(1H-imidazol-2-yl)benzoyl]-3-(2-phenylethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.354487
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.922592
• LogD (pH = 7.4): 4.4692745
• Log P: 4.488214
• 摩尔折射率: 134.5298 cm^3
• 极化性: 48.29165 Å^3
• 极化表面积: 75.29 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: 4.65
• LOG S: -6.12
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6