ethyl 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 456003
• 分子式: C21H27Cl2N3O2
• 平均质量: 424.36398
• 单一同位素质量: 423.14803248
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCC(C(=O)OCC)(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1c(C)nn(c1Cl)C)Cc1ccccc1Cl
• InChI: InChI=1S/C21H27Cl2N3O2/c1-4-28-20(27)21(13-16-7-5-6-8-18(16)22)9-11-26(12-10-21)14-17-15(2)24-25(3)19(17)23/h5-8H,4,9-14H2,1-3H3
• InChIKey: ICAZPKSKJNDXNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-(2-chlorobenzyl)-1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4833379
• LogD (pH = 7.4): 3.924329
• Log P: 4.1071725
• 摩尔折射率: 124.8029 cm^3
• 极化性: 44.021297 Å^3
• 极化表面积: 47.36 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: 5
• 质子供体: 0
• Log P: 4.62
• LOG S: -4.16
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5