1-{4-[2-cyclobutyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-methylpropan-1-one

• ChemBase编号: 484386
• 分子式: C21H26F3N3O
• 平均质量: 393.4458496
• 单一同位素质量: 393.20279713
• SMILES: c1(nc2c(n1C1CCN(C(=O)C(C)C)CC1)ccc(C(F)(F)F)c2)C1CCC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)C1CCC1)C(C)C
• InChI: InChI=1S/C21H26F3N3O/c1-13(2)20(28)26-10-8-16(9-11-26)27-18-7-6-15(21(22,23)24)12-17(18)25-19(27)14-4-3-5-14/h6-7,12-14,16H,3-5,8-11H2,1-2H3
• InChIKey: VKCGPYDKXWPUSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-cyclobutyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-methylpropan-1-one
• IUPAC传统名: 1-{4-[2-cyclobutyl-5-(trifluoromethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-methylpropan-1-one
• 别名: 2-cyclobutyl-1-(1-isobutyryl-4-piperidinyl)-5-(trifluoromethyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8542595
• LogD (pH = 7.4): 4.1985874
• Log P: 4.205681
• 摩尔折射率: 101.2035 cm^3
• 极化性: 39.221024 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.28
• LOG S: -6.37
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2