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

• ChemBase编号: 422792
• 分子式: C19H24F3N3O
• 平均质量: 367.4085696
• 单一同位素质量: 367.18714706
• SMILES: c1(cn(nc1)C)CN1CCC(Cc2c(C(F)(F)F)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1cnn(c1)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H24F3N3O/c1-24-12-15(11-23-24)13-25-8-6-18(14-26,7-9-25)10-16-4-2-3-5-17(16)19(20,21)22/h2-5,11-12,26H,6-10,13-14H2,1H3
• InChIKey: DWNARADGOFRZFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• IUPAC传统名: {1-[(1-methylpyrazol-4-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• 别名: {1-[(1-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): 0.2937113
• LogD (pH = 7.4): 2.0676527
• Log P: 2.955385
• 摩尔折射率: 107.1142 cm^3
• 极化性: 35.577133 Å^3
• 极化表面积: 41.29 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.54
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5