ethyl 4-[(4-chlorophenyl)methyl]-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine-4-carboxylate

• ChemBase编号: 419231
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: c1(c(nc[nH]1)C)CN1CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1[nH]cnc1C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H26ClN3O2/c1-3-26-19(25)20(12-16-4-6-17(21)7-5-16)8-10-24(11-9-20)13-18-15(2)22-14-23-18/h4-7,14H,3,8-13H2,1-2H3,(H,22,23)
• InChIKey: SMRRNFSWIZHQQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.055681
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.99914986
• LogD (pH = 7.4): 2.7599812
• Log P: 3.1617882
• 摩尔折射率: 103.9259 cm^3
• 极化性: 40.342995 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: 3.4
• LOG S: -4.01
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5