ethyl 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 656968
• 分子式: C22H27ClF3N3O2
• 平均质量: 457.9168896
• 单一同位素质量: 457.17438946
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCC(C(=O)OCC)(Cc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1c(C)nn(c1Cl)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H27ClF3N3O2/c1-4-31-20(30)21(13-16-6-5-7-17(12-16)22(24,25)26)8-10-29(11-9-21)14-18-15(2)27-28(3)19(18)23/h5-7,12H,4,8-11,13-14H2,1-3H3
• InChIKey: IHMAPUMFKCKXMA-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-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.715028
• LogD (pH = 7.4): 4.1826243
• Log P: 4.380976
• 摩尔折射率: 125.9718 cm^3
• 极化性: 43.229786 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: 4.79
• LOG S: -5.94
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5