(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol

• ChemBase编号: 332375
• 分子式: C22H30F3N3O
• 平均质量: 409.4883096
• 单一同位素质量: 409.23409726
• SMILES: C(c1c(CC2(CCN(Cc3n[nH]c(c3)CC(C)C)CC2)CO)cccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)Cc1n[nH]c(c1)CC(C)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H30F3N3O/c1-16(2)11-18-12-19(27-26-18)14-28-9-7-21(15-29,8-10-28)13-17-5-3-4-6-20(17)22(23,24)25/h3-6,12,16,29H,7-11,13-15H2,1-2H3,(H,26,27)
• InChIKey: HVFVUFSUDVVXDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol
• 别名: {1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-4-[2-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 14.282089
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4593153
• LogD (pH = 7.4): 4.059244
• Log P: 4.3668523
• 摩尔折射率: 110.1993 cm^3
• 极化性: 41.06185 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 4.35
• LOG S: -4.49
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6