[1-(1H-1,3-benzodiazol-2-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol

• ChemBase编号: 635134
• 分子式: C22H24F3N3O
• 平均质量: 403.4406696
• 单一同位素质量: 403.18714706
• SMILES: n1c([nH]c2c1cccc2)CN1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1nc2c([nH]1)cccc2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H24F3N3O/c23-22(24,25)17-5-3-4-16(12-17)13-21(15-29)8-10-28(11-9-21)14-20-26-18-6-1-2-7-19(18)27-20/h1-7,12,29H,8-11,13-15H2,(H,26,27)
• InChIKey: VTZBUGMLKMNPNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1H-1,3-benzodiazol-2-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• IUPAC传统名: [1-(1H-1,3-benzodiazol-2-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• 别名: {1-(1H-benzimidazol-2-ylmethyl)-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 11.480362
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9741565
• LogD (pH = 7.4): 3.5745502
• Log P: 3.8869495
• 摩尔折射率: 106.4483 cm^3
• 极化性: 41.2283 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: 3.94
• LOG S: -4.37
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5