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

• ChemBase编号: 732680
• 分子式: C28H34FN3O4
• 平均质量: 495.5856632
• 单一同位素质量: 495.2533348
• SMILES: c1(nc2c(n1C1CCN(C(=O)C3CC(OCC3)(C)C)CC1)ccc(c2)F)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nc2c(n1C1CCN(CC1)C(=O)C1CCOC(C1)(C)C)ccc(c2)F
• InChI: InChI=1S/C28H34FN3O4/c1-28(2)17-19(11-14-36-28)27(33)31-12-9-21(10-13-31)32-23-7-6-20(29)16-22(23)30-26(32)18-5-8-24(34-3)25(15-18)35-4/h5-8,15-16,19,21H,9-14,17H2,1-4H3
• InChIKey: ONVKZXIGUXCGFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-1-[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]-5-fluoro-1H-1,3-benzodiazole
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-1-[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]-5-fluoro-1,3-benzodiazole
• 别名: 2-(3,4-dimethoxyphenyl)-1-{1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-4-piperidinyl}-5-fluoro-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5943484
• LogD (pH = 7.4): 3.7055304
• Log P: 3.7071676
• 摩尔折射率: 145.6396 cm^3
• 极化性: 53.97596 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: 2.89
• LOG S: -5.52
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 3