{1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol

• ChemBase编号: 750735
• 分子式: C21H26F3N3O2
• 平均质量: 409.4452496
• 单一同位素质量: 409.19771175
• SMILES: c1(C(=O)N2CCC(Cc3cc(C(F)(F)F)ccc3)(CC2)CO)cn(nc1)C(C)C
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1cnn(c1)C(C)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H26F3N3O2/c1-15(2)27-13-17(12-25-27)19(29)26-8-6-20(14-28,7-9-26)11-16-4-3-5-18(10-16)21(22,23)24/h3-5,10,12-13,15,28H,6-9,11,14H2,1-2H3
• InChIKey: VEFIKRMBCGSEMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0949135
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0853515
• LogD (pH = 7.4): 3.0853634
• Log P: 3.0853636
• 摩尔折射率: 116.6107 cm^3
• 极化性: 38.802776 Å^3
• 极化表面积: 58.36 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: 2.62
• LOG S: -5.6
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4