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

• ChemBase编号: 779647
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: c1(nc2c(n1C1CCN(C(=O)C(C)C)CC1)ccc(c2)F)C1CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(n2C1CCN(CC1)C(=O)C(C)C)C1CCC1
• InChI: InChI=1S/C20H26FN3O/c1-13(2)20(25)23-10-8-16(9-11-23)24-18-7-6-15(21)12-17(18)22-19(24)14-4-3-5-14/h6-7,12-14,16H,3-5,8-11H2,1-2H3
• InChIKey: DMHXWIHRHNZLFN-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-methylpropan-1-one
• IUPAC传统名: 1-[4-(2-cyclobutyl-5-fluoro-1,3-benzodiazol-1-yl)piperidin-1-yl]-2-methylpropan-1-one
• 别名: 2-cyclobutyl-5-fluoro-1-(1-isobutyryl-4-piperidinyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9905448
• LogD (pH = 7.4): 3.458733
• Log P: 3.4705343
• 摩尔折射率: 95.4462 cm^3
• 极化性: 37.901505 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -5.21
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2