2-methoxy-1-{4-[2-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 618787
• 分子式: C17H20F3N3O2
• 平均质量: 355.3548096
• 单一同位素质量: 355.15076156
• SMILES: c1(nc2c(n1C1CCN(C(=O)COC)CC1)ccc(C(F)(F)F)c2)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)n1c(C)nc2c1ccc(c2)C(F)(F)F
• InChI: InChI=1S/C17H20F3N3O2/c1-11-21-14-9-12(17(18,19)20)3-4-15(14)23(11)13-5-7-22(8-6-13)16(24)10-25-2/h3-4,9,13H,5-8,10H2,1-2H3
• InChIKey: HWWBBIVIBJSPNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[2-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-[2-methyl-5-(trifluoromethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}ethanone
• 别名: 1-[1-(methoxyacetyl)-4-piperidinyl]-2-methyl-5-(trifluoromethyl)-1H-benzimidazole

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.58
• 极化表面积: 47.36 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 19.835953
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0369992
• LogD (pH = 7.4): 1.5497061
• Log P: 1.5636722
• 摩尔折射率: 86.4553 cm^3
• 极化性: 33.36894 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4