(4S)-4-(methoxymethyl)-1-(4-methoxyquinoline-2-carbonyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 471572
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1(C(=O)c2nc3c(c(c2)OC)cccc3)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1cc(OC)c2c(n1)cccc2
• InChI: InChI=1S/C20H26N2O4/c1-19(2)12-22(10-9-20(19,24)13-25-3)18(23)16-11-17(26-4)14-7-5-6-8-15(14)21-16/h5-8,11,24H,9-10,12-13H2,1-4H3/t20-/m1/s1
• InChIKey: STGCWCJCQQRUSO-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(methoxymethyl)-1-(4-methoxyquinoline-2-carbonyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-4-(methoxymethyl)-1-(4-methoxyquinoline-2-carbonyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S*)-4-(methoxymethyl)-1-[(4-methoxyquinolin-2-yl)carbonyl]-3,3-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.546735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.823482
• LogD (pH = 7.4): 1.8235981
• Log P: 1.8235999
• 摩尔折射率: 98.359 cm^3
• 极化性: 39.45414 Å^3
• 极化表面积: 71.89 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: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.69
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 4