ethyl 3-[(3-chlorophenyl)methyl]-1-(1H-imidazol-4-ylmethyl)piperidine-3-carboxylate

• ChemBase编号: 790289
• 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(Cc2nc[nH]c2)CCC1)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1c[nH]cn1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H24ClN3O2/c1-2-25-18(24)19(10-15-5-3-6-16(20)9-15)7-4-8-23(13-19)12-17-11-21-14-22-17/h3,5-6,9,11,14H,2,4,7-8,10,12-13H2,1H3,(H,21,22)
• InChIKey: WPRLWNVBQLISRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.90864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3061155
• LogD (pH = 7.4): 2.8654
• Log P: 3.3477962
• 摩尔折射率: 98.7807 cm^3
• 极化性: 38.57957 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: -3.12
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5