2-(3,4-dimethoxyphenyl)-5-fluoro-1-[1-(oxolane-2-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase编号: 821839
• 分子式: C25H28FN3O4
• 平均质量: 453.5059232
• 单一同位素质量: 453.20638461
• SMILES: c1(nc2c(n1C1CCN(C(=O)C3OCCC3)CC1)ccc(c2)F)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nc2c(n1C1CCN(CC1)C(=O)C1CCCO1)ccc(c2)F
• InChI: InChI=1S/C25H28FN3O4/c1-31-21-8-5-16(14-23(21)32-2)24-27-19-15-17(26)6-7-20(19)29(24)18-9-11-28(12-10-18)25(30)22-4-3-13-33-22/h5-8,14-15,18,22H,3-4,9-13H2,1-2H3
• InChIKey: XIULUSYIIDNZGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-5-fluoro-1-[1-(oxolane-2-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-5-fluoro-1-[1-(oxolane-2-carbonyl)piperidin-4-yl]-1,3-benzodiazole
• 别名: 2-(3,4-dimethoxyphenyl)-5-fluoro-1-[1-(tetrahydro-2-furanylcarbonyl)-4-piperidinyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 19.952251
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9198256
• LogD (pH = 7.4): 3.0310051
• Log P: 3.0326424
• 摩尔折射率: 131.5716 cm^3
• 极化性: 48.456028 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: 3.13
• LOG S: -3.88
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 3