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

• ChemBase编号: 727703
• 分子式: C28H34FN3O3
• 平均质量: 479.5862632
• 单一同位素质量: 479.25842018
• SMILES: c1(nc2c(n1C1CCN(C(=O)C3CC(OCC3)(C)C)CC1)ccc(c2)F)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cc1nc2c(n1C1CCN(CC1)C(=O)C1CCOC(C1)(C)C)ccc(c2)F
• InChI: InChI=1S/C28H34FN3O3/c1-28(2)18-20(12-15-35-28)27(33)31-13-10-22(11-14-31)32-24-9-8-21(29)17-23(24)30-26(32)16-19-6-4-5-7-25(19)34-3/h4-9,17,20,22H,10-16,18H2,1-3H3
• InChIKey: DDRYOCOXUKEDFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4336658
• LogD (pH = 7.4): 3.7899938
• Log P: 3.7974732
• 摩尔折射率: 133.2374 cm^3
• 极化性: 52.548164 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.06
• LOG S: -6.15
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4