{1-[(2-methyl-1H-imidazol-4-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol

• ChemBase编号: 403039
• 分子式: C19H24F3N3O
• 平均质量: 367.4085696
• 单一同位素质量: 367.18714706
• SMILES: n1c(c[nH]c1C)CN1CCC(Cc2c(C(F)(F)F)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1c[nH]c(n1)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H24F3N3O/c1-14-23-11-16(24-14)12-25-8-6-18(13-26,7-9-25)10-15-4-2-3-5-17(15)19(20,21)22/h2-5,11,26H,6-10,12-13H2,1H3,(H,23,24)
• InChIKey: YJLMCFUSJFAHTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.43305
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5693754
• LogD (pH = 7.4): 2.13633
• Log P: 2.6135914
• 摩尔折射率: 95.0841 cm^3
• 极化性: 35.586823 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 2.62
• LOG S: -3.35
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5