3-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carbonyl]-1-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 592904
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: c1(C(=O)N2CC([C@](CC2)(O)COC)(C)C)c(=O)c2c(n(c1)C)cccc2
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1cn(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C20H26N2O4/c1-19(2)12-22(10-9-20(19,25)13-26-4)18(24)15-11-21(3)16-8-6-5-7-14(16)17(15)23/h5-8,11,25H,9-10,12-13H2,1-4H3/t20-/m1/s1
• InChIKey: CGYWRIMIYBMBEB-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carbonyl]-1-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carbonyl]-1-methylquinolin-4-one
• 别名: 3-{[(4S*)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]carbonyl}-1-methylquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 13.546737
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1800382
• LogD (pH = 7.4): 1.1800425
• Log P: 1.1800429
• 摩尔折射率: 100.3601 cm^3
• 极化性: 38.13146 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.44
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 3