ethyl 3-[(3-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine-3-carboxylate

• ChemBase编号: 393014
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: C1(C(=O)OCC)(CN(Cc2ncc[nH]2)CCC1)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ncc[nH]1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H24ClN3O2/c1-2-25-18(24)19(12-15-5-3-6-16(20)11-15)7-4-10-23(14-19)13-17-21-8-9-22-17/h3,5-6,8-9,11H,2,4,7,10,12-14H2,1H3,(H,21,22)
• InChIKey: GJBSUAGKFAVSPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-(1H-imidazol-2-ylmethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.618478
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7453842
• LogD (pH = 7.4): 3.1149879
• Log P: 3.3394907
• 摩尔折射率: 98.6299 cm^3
• 极化性: 38.580353 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: 3.98
• LOG S: -3.53
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5