(3S,4R)-3-ethyl-1-[3-(hydroxymethyl)-7-methylquinolin-2-yl]-4-methylpiperidin-4-ol

• ChemBase编号: 414631
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c1(nc2c(cc1CO)ccc(c2)C)N1C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)c1nc2cc(C)ccc2cc1CO
• InChI: InChI=1S/C19H26N2O2/c1-4-16-11-21(8-7-19(16,3)23)18-15(12-22)10-14-6-5-13(2)9-17(14)20-18/h5-6,9-10,16,22-23H,4,7-8,11-12H2,1-3H3/t16-,19+/m0/s1
• InChIKey: GXITUROKASMILY-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-1-[3-(hydroxymethyl)-7-methylquinolin-2-yl]-4-methylpiperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-1-[3-(hydroxymethyl)-7-methylquinolin-2-yl]-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-1-[3-(hydroxymethyl)-7-methylquinolin-2-yl]-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.392608
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.64152
• LogD (pH = 7.4): 3.0915258
• Log P: 3.102002
• 摩尔折射率: 93.9584 cm^3
• 极化性: 36.93625 Å^3
• 极化表面积: 56.59 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: 3
• 质子供体: 2
• Log P: 1.58
• LOG S: -2.84
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3