2-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 854372
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N1C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C18H22N2O3/c1-3-12-11-20(9-8-18(12,2)23)17(22)15-10-16(21)13-6-4-5-7-14(13)19-15/h4-7,10,12,23H,3,8-9,11H2,1-2H3,(H,19,21)/t12-,18+/m0/s1
• InChIKey: MMSBQTGWDNMUPL-KPZWWZAWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-1H-quinolin-4-one
• 别名: 2-{[(3S*,4R*)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]carbonyl}quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.28903
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7398149
• LogD (pH = 7.4): 1.6905333
• Log P: 1.7404945
• 摩尔折射率: 91.3195 cm^3
• 极化性: 33.748142 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.72
• LOG S: -3.82
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 2