ethyl 1-(1H-imidazol-4-ylmethyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 335594
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1c(c[nH]c1)CN1CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C20H27N3O3/c1-2-25-19(24)20(10-13-26-18-6-4-3-5-7-18)8-11-23(12-9-20)15-17-14-21-16-22-17/h3-7,14,16H,2,8-13,15H2,1H3,(H,21,22)
• InChIKey: BVFZSKSXKMRZLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1H-imidazol-4-ylmethyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(1H-imidazol-4-ylmethyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(1H-imidazol-4-ylmethyl)-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.0055976
• LogD (pH = 7.4): 2.2092776
• Log P: 2.3515131
• 摩尔折射率: 100.2235 cm^3
• 极化性: 39.232063 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 12.908646
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 2.68
• LOG S: -2.88
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5