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

• ChemBase编号: 462374
• 分子式: C25H26ClN3O3
• 平均质量: 451.94524
• 单一同位素质量: 451.16626939
• SMILES: C1(CN(C(=O)c2cc(c3ncc[nH]3)ccc2)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cccc(c1)c1ncc[nH]1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C25H26ClN3O3/c1-2-32-24(31)25(16-18-6-3-9-21(26)14-18)10-5-13-29(17-25)23(30)20-8-4-7-19(15-20)22-27-11-12-28-22/h3-4,6-9,11-12,14-15H,2,5,10,13,16-17H2,1H3,(H,27,28)
• InChIKey: IYIKRDISMYVALH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.624121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9833775
• LogD (pH = 7.4): 4.619187
• Log P: 4.6476903
• 摩尔折射率: 134.7336 cm^3
• 极化性: 48.306618 Å^3
• 极化表面积: 75.29 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: 4.98
• LOG S: -5.48
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5