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

• ChemBase编号: 734710
• 分子式: C25H28FN3O3
• 平均质量: 437.5065232
• 单一同位素质量: 437.21146999
• SMILES: c1(nc2c(n1C1CCN(C(=O)C3OCCC3)CC1)ccc(c2)F)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cc1nc2c(n1C1CCN(CC1)C(=O)C1CCCO1)ccc(c2)F
• InChI: InChI=1S/C25H28FN3O3/c1-31-22-6-3-2-5-17(22)15-24-27-20-16-18(26)8-9-21(20)29(24)19-10-12-28(13-11-19)25(30)23-7-4-14-32-23/h2-3,5-6,8-9,16,19,23H,4,7,10-15H2,1H3
• InChIKey: VHXUOJGEENTZRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.952251
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7591429
• LogD (pH = 7.4): 3.1154685
• Log P: 3.122948
• 摩尔折射率: 119.1694 cm^3
• 极化性: 47.026974 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: 3.3
• LOG S: -4.31
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4