1-(4-{ethyl[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]amino}piperidin-1-yl)ethan-1-one

• ChemBase编号: 772354
• 分子式: C18H25FN4O
• 平均质量: 332.4157032
• 单一同位素质量: 332.20123966
• SMILES: n1c([nH]c2c1cc(cc2)F)CCN(C1CCN(C(=O)C)CC1)CC
• Canonical SMILES: CCN(C1CCN(CC1)C(=O)C)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H25FN4O/c1-3-22(15-6-9-23(10-7-15)13(2)24)11-8-18-20-16-5-4-14(19)12-17(16)21-18/h4-5,12,15H,3,6-11H2,1-2H3,(H,20,21)
• InChIKey: PCCNJCDMHMBLLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{ethyl[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]amino}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{ethyl[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]amino}piperidin-1-yl)ethanone
• 别名: 1-acetyl-N-ethyl-N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 12.511028
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3683226
• LogD (pH = 7.4): -0.7910022
• Log P: 1.2642903
• 摩尔折射率: 92.2249 cm^3
• 极化性: 36.47546 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.24
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5