7-fluoro-3-[(2-methylpiperidin-1-yl)methyl]-1-(pyridin-4-ylmethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 391860
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CN1C(C)CCCC1)Cc1ccncc1
• Canonical SMILES: Fc1ccc2c(c1)n(Cc1ccncc1)c(=O)c(c2)CN1CCCCC1C
• InChI: InChI=1S/C22H24FN3O/c1-16-4-2-3-11-25(16)15-19-12-18-5-6-20(23)13-21(18)26(22(19)27)14-17-7-9-24-10-8-17/h5-10,12-13,16H,2-4,11,14-15H2,1H3
• InChIKey: UGDWZTDZFLLEBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-[(2-methylpiperidin-1-yl)methyl]-1-(pyridin-4-ylmethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-[(2-methylpiperidin-1-yl)methyl]-1-(pyridin-4-ylmethyl)quinolin-2-one
• 别名: 7-fluoro-3-[(2-methyl-1-piperidinyl)methyl]-1-(4-pyridinylmethyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.00876176
• LogD (pH = 7.4): 1.7852064
• Log P: 3.201178
• 摩尔折射率: 105.4866 cm^3
• 极化性: 40.019836 Å^3
• 极化表面积: 36.44 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: 3.14
• LOG S: -3.16
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4