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

• ChemBase编号: 831291
• 分子式: C21H28ClN3O2
• 平均质量: 389.91892
• 单一同位素质量: 389.18700483
• SMILES: c1(c(n(nc1)C)C)CN1CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cnn(c1C)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H28ClN3O2/c1-4-27-20(26)21(13-17-5-7-19(22)8-6-17)9-11-25(12-10-21)15-18-14-23-24(3)16(18)2/h5-8,14H,4,9-13,15H2,1-3H3
• InChIKey: CCCHPOLGIBWDBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-[(1,5-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): 1.463074
• LogD (pH = 7.4): 3.2170238
• Log P: 3.8563082
• 摩尔折射率: 120.5552 cm^3
• 极化性: 42.09269 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: 3.69
• LOG S: -4.11
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5