2-{[(1-cyclopropanecarbonylpiperidin-3-yl)amino]methyl}-5,8-dimethylquinolin-4-ol

• ChemBase编号: 681510
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c12c(c(cc(n1)CNC1CN(C(=O)C3CC3)CCC1)O)c(ccc2C)C
• Canonical SMILES: O=C(N1CCCC(C1)NCc1cc(O)c2c(n1)c(C)ccc2C)C1CC1
• InChI: InChI=1S/C21H27N3O2/c1-13-5-6-14(2)20-19(13)18(25)10-17(23-20)11-22-16-4-3-9-24(12-16)21(26)15-7-8-15/h5-6,10,15-16,22H,3-4,7-9,11-12H2,1-2H3,(H,23,25)
• InChIKey: NWVHGGOAMDGWHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-cyclopropanecarbonylpiperidin-3-yl)amino]methyl}-5,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-{[(1-cyclopropanecarbonylpiperidin-3-yl)amino]methyl}-5,8-dimethylquinolin-4-ol
• 别名: 2-({[1-(cyclopropylcarbonyl)piperidin-3-yl]amino}methyl)-5,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.383133
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.755683
• LogD (pH = 7.4): 2.4536226
• Log P: 2.9848983
• 摩尔折射率: 101.6691 cm^3
• 极化性: 40.775238 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 3.14
• LOG S: -4.46
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4