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

• ChemBase编号: 481089
• 分子式: C26H32F3N3O
• 平均质量: 459.5469896
• 单一同位素质量: 459.24974732
• SMILES: c1(n(c2c(n1)cccc2)CC(C)C)CN1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1nc2c(n1CC(C)C)cccc2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H32F3N3O/c1-19(2)16-32-23-9-4-3-8-22(23)30-24(32)17-31-12-10-25(18-33,11-13-31)15-20-6-5-7-21(14-20)26(27,28)29/h3-9,14,19,33H,10-13,15-18H2,1-2H3
• InChIKey: ANTDLYRXFAJFLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{[1-(2-methylpropyl)-1,3-benzodiazol-2-yl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol
• 别名: {1-[(1-isobutyl-1H-benzimidazol-2-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): 3.2640123
• LogD (pH = 7.4): 4.9383464
• Log P: 5.354929
• 摩尔折射率: 125.0892 cm^3
• 极化性: 48.493774 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.42
• LOG S: -5.66
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6