ethyl 4-[(4-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 576998
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: C1(C(=O)OCC)(Cc2ccc(Cl)cc2)CCN(Cc2ncc[nH]2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ncc[nH]1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H24ClN3O2/c1-2-25-18(24)19(13-15-3-5-16(20)6-4-15)7-11-23(12-8-19)14-17-21-9-10-22-17/h3-6,9-10H,2,7-8,11-14H2,1H3,(H,21,22)
• InChIKey: DKFKAIUWSCLMOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-(1H-imidazol-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.618489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1268966
• LogD (pH = 7.4): 3.1102912
• Log P: 3.1835833
• 摩尔折射率: 98.7839 cm^3
• 极化性: 38.579952 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -3.61
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5