2-cyclobutyl-5-fluoro-1-{1-[5-(4-methoxyphenyl)furan-2-carbonyl]piperidin-4-yl}-1H-1,3-benzodiazole

• ChemBase编号: 705186
• 分子式: C28H28FN3O3
• 平均质量: 473.5386232
• 单一同位素质量: 473.21146999
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3oc(cc3)c3ccc(cc3)OC)CC1)ccc(c2)F)C1CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1CCC(CC1)n1c(nc2c1ccc(c2)F)C1CCC1
• InChI: InChI=1S/C28H28FN3O3/c1-34-22-8-5-18(6-9-22)25-11-12-26(35-25)28(33)31-15-13-21(14-16-31)32-24-10-7-20(29)17-23(24)30-27(32)19-3-2-4-19/h5-12,17,19,21H,2-4,13-16H2,1H3
• InChIKey: QFWFHIHERJLVQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-5-fluoro-1-{1-[5-(4-methoxyphenyl)furan-2-carbonyl]piperidin-4-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-cyclobutyl-5-fluoro-1-{1-[5-(4-methoxyphenyl)furan-2-carbonyl]piperidin-4-yl}-1,3-benzodiazole
• 别名: 2-cyclobutyl-5-fluoro-1-{1-[5-(4-methoxyphenyl)-2-furoyl]-4-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.070999
• LogD (pH = 7.4): 4.5391874
• Log P: 4.550988
• 摩尔折射率: 130.7831 cm^3
• 极化性: 52.09378 Å^3
• 极化表面积: 60.5 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: 4.74
• LOG S: -7.9
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 4