1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase编号: 466149
• 分子式: C20H26F3N3
• 平均质量: 365.4357496
• 单一同位素质量: 365.20788251
• SMILES: c1(c(nn(c1)C)C)CN1CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: Cn1cc(c(n1)C)CN1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H26F3N3/c1-15-18(13-25(2)24-15)14-26-11-5-6-16(12-26)9-10-17-7-3-4-8-19(17)20(21,22)23/h3-4,7-8,13,16H,5-6,9-12,14H2,1-2H3
• InChIKey: COMFPAJOQURGGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC传统名: 1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• 别名: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4069777
• LogD (pH = 7.4): 3.0165353
• Log P: 4.5900016
• 摩尔折射率: 109.9799 cm^3
• 极化性: 36.661156 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.2
• LOG S: -4.44
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6