2-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 338895
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2c(c(=O)c(c[nH]2)C)C)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C20H23FN4O/c1-12-10-22-17(13(2)19(12)26)11-25-8-4-3-5-18(25)20-23-15-7-6-14(21)9-16(15)24-20/h6-7,9-10,18H,3-5,8,11H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: NEGQTWBXZYATOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]methyl}-3,5-dimethyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.475378
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4290226
• LogD (pH = 7.4): 3.1901317
• Log P: 3.217684
• 摩尔折射率: 100.374 cm^3
• 极化性: 39.025043 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 3.14
• LOG S: -3.46
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 3