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

• ChemBase编号: 555813
• 分子式: C20H24F3N3O3
• 平均质量: 411.4180696
• 单一同位素质量: 411.1769763
• SMILES: c1(nc2c(n1C1CCN(C(=O)COC)CC1)ccc(C(F)(F)F)c2)C1OCCC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)C1CCCO1
• InChI: InChI=1S/C20H24F3N3O3/c1-28-12-18(27)25-8-6-14(7-9-25)26-16-5-4-13(20(21,22)23)11-15(16)24-19(26)17-3-2-10-29-17/h4-5,11,14,17H,2-3,6-10,12H2,1H3
• InChIKey: RKFUDXKTONKYCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.835953
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9824663
• LogD (pH = 7.4): 2.006982
• Log P: 2.0073044
• 摩尔折射率: 100.195 cm^3
• 极化性: 38.949127 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.88
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3