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

• ChemBase编号: 573853
• 分子式: C20H24F3N3O
• 平均质量: 379.4192696
• 单一同位素质量: 379.18714706
• SMILES: c1(nc2c(n1C1CCN(C(=O)CC)CC1)ccc(C(F)(F)F)c2)C1CCC1
• Canonical SMILES: CCC(=O)N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)C1CCC1
• InChI: InChI=1S/C20H24F3N3O/c1-2-18(27)25-10-8-15(9-11-25)26-17-7-6-14(20(21,22)23)12-16(17)24-19(26)13-4-3-5-13/h6-7,12-13,15H,2-5,8-11H2,1H3
• InChIKey: UXIOIDKCFBXYCF-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}propan-1-one
• IUPAC传统名: 1-{4-[2-cyclobutyl-5-(trifluoromethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}propan-1-one
• 别名: 2-cyclobutyl-1-(1-propionyl-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): 3.3112733
• LogD (pH = 7.4): 3.655601
• Log P: 3.6626945
• 摩尔折射率: 96.629 cm^3
• 极化性: 37.39179 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: 2.97
• LOG S: -5.97
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2