1-[4-(2-cyclobutyl-5-fluoro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]-2-(2,5-dimethoxyphenyl)ethan-1-one

• ChemBase编号: 584914
• 分子式: C26H30FN3O3
• 平均质量: 451.5331032
• 单一同位素质量: 451.22712006
• SMILES: c1(nc2c(n1C1CCN(C(=O)Cc3c(ccc(c3)OC)OC)CC1)ccc(c2)F)C1CCC1
• Canonical SMILES: COc1ccc(cc1CC(=O)N1CCC(CC1)n1c(nc2c1ccc(c2)F)C1CCC1)OC
• InChI: InChI=1S/C26H30FN3O3/c1-32-21-7-9-24(33-2)18(14-21)15-25(31)29-12-10-20(11-13-29)30-23-8-6-19(27)16-22(23)28-26(30)17-4-3-5-17/h6-9,14,16-17,20H,3-5,10-13,15H2,1-2H3
• InChIKey: ZDYRABSCEHDTSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-cyclobutyl-5-fluoro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]-2-(2,5-dimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[4-(2-cyclobutyl-5-fluoro-1,3-benzodiazol-1-yl)piperidin-1-yl]-2-(2,5-dimethoxyphenyl)ethanone
• 别名: 2-cyclobutyl-1-{1-[(2,5-dimethoxyphenyl)acetyl]-4-piperidinyl}-5-fluoro-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.26602
• LogD (pH = 7.4): 3.7342083
• Log P: 3.7460093
• 摩尔折射率: 123.8931 cm^3
• 极化性: 48.848278 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.45
• LOG S: -6.21
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4