2-ethyl-5-fluoro-1-(1-propylpiperidin-4-yl)-1H-1,3-benzodiazole

• ChemBase编号: 769985
• 分子式: C17H24FN3
• 平均质量: 289.3909632
• 单一同位素质量: 289.195426
• SMILES: c1(nc2c(n1C1CCN(CC1)CCC)ccc(c2)F)CC
• Canonical SMILES: CCCN1CCC(CC1)n1c(CC)nc2c1ccc(c2)F
• InChI: InChI=1S/C17H24FN3/c1-3-9-20-10-7-14(8-11-20)21-16-6-5-13(18)12-15(16)19-17(21)4-2/h5-6,12,14H,3-4,7-11H2,1-2H3
• InChIKey: FYGJMHSEDARONV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-fluoro-1-(1-propylpiperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-ethyl-5-fluoro-1-(1-propylpiperidin-4-yl)-1,3-benzodiazole
• 别名: 2-ethyl-5-fluoro-1-(1-propyl-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): -0.49604264
• LogD (pH = 7.4): 1.1498042
• Log P: 3.355619
• 摩尔折射率: 83.8729 cm^3
• 极化性: 33.352814 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.68
• LOG S: -3.81
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 1