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

• ChemBase编号: 795026
• 分子式: C22H30F3N3O
• 平均质量: 409.4883096
• 单一同位素质量: 409.23409726
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(CC1)(CO)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C22H30F3N3O/c1-4-28-17(3)20(16(2)26-28)14-27-10-8-21(15-29,9-11-27)13-18-6-5-7-19(12-18)22(23,24)25/h5-7,12,29H,4,8-11,13-15H2,1-3H3
• InChIKey: TYUREOWLMOUIQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• IUPAC传统名: {1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• 别名: {1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6530825
• LogD (pH = 7.4): 2.3727205
• Log P: 3.6431243
• 摩尔折射率: 121.604 cm^3
• 极化性: 40.907154 Å^3
• 极化表面积: 41.29 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: 3.6
• LOG S: -4.97
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5