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

• ChemBase编号: 583512
• 分子式: C24H25ClF3N3O
• 平均质量: 463.9230096
• 单一同位素质量: 463.16382478
• SMILES: n1(ncc(c1)CN1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO)c1ccc(cc1)Cl
• Canonical SMILES: OCC1(CCN(CC1)Cc1cnn(c1)c1ccc(cc1)Cl)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H25ClF3N3O/c25-21-4-6-22(7-5-21)31-16-19(14-29-31)15-30-10-8-23(17-32,9-11-30)13-18-2-1-3-20(12-18)24(26,27)28/h1-7,12,14,16,32H,8-11,13,15,17H2
• InChIKey: HHRWRBLTGZUASY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{[1-(4-chlorophenyl)pyrazol-4-yl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol
• 别名: {1-{[1-(4-chlorophenyl)-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): 2.5297585
• LogD (pH = 7.4): 4.3029866
• Log P: 5.217388
• 摩尔折射率: 121.3773 cm^3
• 极化性: 45.890244 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.49
• LOG S: -6.32
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6