1-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-2-(methoxymethyl)-5-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase编号: 701830
• 分子式: C24H24F3N3O4
• 平均质量: 475.4602696
• 单一同位素质量: 475.17189092
• SMILES: c1(nc2c(n1C1CCN(C(=O)C3Oc4c(OC3)cccc4)CC1)ccc(C(F)(F)F)c2)COC
• Canonical SMILES: COCc1nc2c(n1C1CCN(CC1)C(=O)C1COc3c(O1)cccc3)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C24H24F3N3O4/c1-32-14-22-28-17-12-15(24(25,26)27)6-7-18(17)30(22)16-8-10-29(11-9-16)23(31)21-13-33-19-4-2-3-5-20(19)34-21/h2-7,12,16,21H,8-11,13-14H2,1H3
• InChIKey: ODUMYFJOWADKRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-2-(methoxymethyl)-5-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-2-(methoxymethyl)-5-(trifluoromethyl)-1,3-benzodiazole
• 别名: 1-[1-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-4-piperidinyl]-2-(methoxymethyl)-5-(trifluoromethyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.688738
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9339442
• LogD (pH = 7.4): 2.96295
• Log P: 2.9633358
• 摩尔折射率: 116.6569 cm^3
• 极化性: 45.499866 Å^3
• 极化表面积: 65.82 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: 6
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.83
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 3