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

• ChemBase编号: 659640
• 分子式: C24H25F4N3O
• 平均质量: 447.4684128
• 单一同位素质量: 447.19337532
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1c[nH]nc1c1ccc(cc1)F)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H25F4N3O/c25-21-6-4-18(5-7-21)22-19(14-29-30-22)15-31-10-8-23(16-32,9-11-31)13-17-2-1-3-20(12-17)24(26,27)28/h1-7,12,14,32H,8-11,13,15-16H2,(H,29,30)
• InChIKey: ZAXTXGADGKKTMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.402767
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9324677
• LogD (pH = 7.4): 3.6144822
• Log P: 5.0074863
• 摩尔折射率: 116.8788 cm^3
• 极化性: 44.361717 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 4.61
• LOG S: -4.8
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6