ethyl 3-[(3-chlorophenyl)methyl]-1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 476104
• 分子式: C23H30ClN3O3
• 平均质量: 431.9556
• 单一同位素质量: 431.19756952
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CC(C(=O)OCC)(Cc2cc(Cl)ccc2)CCC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCCC(C1)(Cc1cccc(c1)Cl)C(=O)OCC)C
• InChI: InChI=1S/C23H30ClN3O3/c1-4-8-19-14-20(26(3)25-19)21(28)27-12-7-11-23(16-27,22(29)30-5-2)15-17-9-6-10-18(24)13-17/h6,9-10,13-14H,4-5,7-8,11-12,15-16H2,1-3H3
• InChIKey: ABAHLQFFFXVQLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-(2-methyl-5-propylpyrazole-3-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3656363
• LogD (pH = 7.4): 4.3657246
• Log P: 4.365726
• 摩尔折射率: 129.2775 cm^3
• 极化性: 45.273006 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.93
• LOG S: -4.72
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4