ethyl 1-[4-(1H-imidazol-1-yl)benzoyl]-3-(2-phenylethyl)piperidine-3-carboxylate

• ChemBase编号: 677604
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: C1(CN(C(=O)c2ccc(n3cncc3)cc2)CCC1)(C(=O)OCC)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc(cc1)n1cncc1)CCc1ccccc1
• InChI: InChI=1S/C26H29N3O3/c1-2-32-25(31)26(15-13-21-7-4-3-5-8-21)14-6-17-28(19-26)24(30)22-9-11-23(12-10-22)29-18-16-27-20-29/h3-5,7-12,16,18,20H,2,6,13-15,17,19H2,1H3
• InChIKey: IZMQXPGMWIAQGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[4-(1H-imidazol-1-yl)benzoyl]-3-(2-phenylethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[4-(imidazol-1-yl)benzoyl]-3-(2-phenylethyl)piperidine-3-carboxylate
• 别名: ethyl 1-[4-(1H-imidazol-1-yl)benzoyl]-3-(2-phenylethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8697402
• LogD (pH = 7.4): 4.3125296
• Log P: 4.3450785
• 摩尔折射率: 134.4218 cm^3
• 极化性: 48.293526 Å^3
• 极化表面积: 64.43 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: 5
• 质子供体: 0
• Log P: 4.45
• LOG S: -5.76
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6