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

• ChemBase编号: 751560
• 分子式: C26H29F4N3O
• 平均质量: 475.5215728
• 单一同位素质量: 475.22467544
• SMILES: n1(nc(cc1C)C)c1c(CN2CCC(Cc3cc(C(F)(F)F)ccc3)(CC2)CO)cc(cc1)F
• Canonical SMILES: OCC1(CCN(CC1)Cc1cc(F)ccc1n1nc(cc1C)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H29F4N3O/c1-18-12-19(2)33(31-18)24-7-6-23(27)14-21(24)16-32-10-8-25(17-34,9-11-32)15-20-4-3-5-22(13-20)26(28,29)30/h3-7,12-14,34H,8-11,15-17H2,1-2H3
• InChIKey: UKYQMOLBGZEADQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol
• 别名: {1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl]-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): 2.2611997
• LogD (pH = 7.4): 4.0222
• Log P: 5.086977
• 摩尔折射率: 126.5301 cm^3
• 极化性: 47.22337 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: 5.46
• LOG S: -5.63
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6