ethyl 4-[(4-chlorophenyl)methyl]-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 578034
• 分子式: C22H30ClN3O2
• 平均质量: 403.9455
• 单一同位素质量: 403.2026549
• SMILES: n1(ncc(c1)CN1CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1)C(C)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cnn(c1)C(C)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H30ClN3O2/c1-4-28-21(27)22(13-18-5-7-20(23)8-6-18)9-11-25(12-10-22)15-19-14-24-26(16-19)17(2)3/h5-8,14,16-17H,4,9-13,15H2,1-3H3
• InChIKey: RJPCLWLBKBWXLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-[(1-isopropylpyrazol-4-yl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-[(1-isopropyl-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): 2.3419976
• LogD (pH = 7.4): 4.016886
• Log P: 4.43013
• 摩尔折射率: 124.5729 cm^3
• 极化性: 44.01046 Å^3
• 极化表面积: 47.36 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: 4.31
• LOG S: -4.25
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5