7-fluoro-3-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 776324
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN1CCC(Cc2n(cnn2)C)CC1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C19H22FN5O/c1-24-12-21-23-18(24)8-13-4-6-25(7-5-13)11-15-9-14-2-3-16(20)10-17(14)22-19(15)26/h2-3,9-10,12-13H,4-8,11H2,1H3,(H,22,26)
• InChIKey: XCZSEEFOLHAZMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-({4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)-1H-quinolin-2-one
• 别名: 7-fluoro-3-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.096867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5954171
• LogD (pH = 7.4): 0.15463658
• Log P: 1.289493
• 摩尔折射率: 102.2339 cm^3
• 极化性: 36.729713 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.19
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4