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

• ChemBase编号: 421591
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: C1(C(=O)OCC)(Cc2ccc(Cl)cc2)CCN(Cc2n[nH]cc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1n[nH]cc1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H24ClN3O2/c1-2-25-18(24)19(13-15-3-5-16(20)6-4-15)8-11-23(12-9-19)14-17-7-10-21-22-17/h3-7,10H,2,8-9,11-14H2,1H3,(H,21,22)
• InChIKey: BYDQEEPYZGOQRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1909685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.234632
• LogD (pH = 7.4): 3.503472
• Log P: 3.6145427
• 摩尔折射率: 99.6673 cm^3
• 极化性: 38.5731 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: 3.46
• LOG S: -3.56
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5