{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol

• ChemBase编号: 561397
• 分子式: C21H28F3N3O
• 平均质量: 395.4617296
• 单一同位素质量: 395.21844719
• SMILES: c1(c(nn(c1)CC)C)CN1CCC(Cc2c(C(F)(F)F)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1cn(nc1C)CC)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H28F3N3O/c1-3-27-14-18(16(2)25-27)13-26-10-8-20(15-28,9-11-26)12-17-6-4-5-7-19(17)21(22,23)24/h4-7,14,28H,3,8-13,15H2,1-2H3
• InChIKey: ONJTYIRPPRRZGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• IUPAC传统名: {1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• 别名: {1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-[2-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6664956
• LogD (pH = 7.4): 2.433342
• Log P: 3.443563
• 摩尔折射率: 116.4543 cm^3
• 极化性: 39.15436 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: 3.38
• LOG S: -4.06
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5