4-(4,4-difluoropiperidine-1-carbonyl)-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 714744
• 分子式: C15H14F2N2O2
• 平均质量: 292.2806664
• 单一同位素质量: 292.10233414
• SMILES: c1(C(=O)N2CCC(CC2)(F)F)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: O=C(c1c[nH]c(=O)c2c1cccc2)N1CCC(CC1)(F)F
• InChI: InChI=1S/C15H14F2N2O2/c16-15(17)5-7-19(8-6-15)14(21)12-9-18-13(20)11-4-2-1-3-10(11)12/h1-4,9H,5-8H2,(H,18,20)
• InChIKey: XCOYZLDFULIYPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4,4-difluoropiperidine-1-carbonyl)-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 4-(4,4-difluoropiperidine-1-carbonyl)-2H-isoquinolin-1-one
• 别名: 4-[(4,4-difluoropiperidin-1-yl)carbonyl]isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 11.582657
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5254494
• LogD (pH = 7.4): 1.5254252
• Log P: 1.5254505
• 摩尔折射率: 72.6532 cm^3
• 极化性: 26.996595 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.91
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 1