(3S,4R)-4-methyl-1-[(8-methylquinolin-5-yl)methyl]piperidine-3,4-diol

• ChemBase编号: 504187
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: N1(Cc2c3c(nccc3)c(cc2)C)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)Cc1ccc(c2c1cccn2)C
• InChI: InChI=1S/C17H22N2O2/c1-12-5-6-13(14-4-3-8-18-16(12)14)10-19-9-7-17(2,21)15(20)11-19/h3-6,8,15,20-21H,7,9-11H2,1-2H3/t15-,17+/m0/s1
• InChIKey: PUTIOPZGSODYRH-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-1-[(8-methylquinolin-5-yl)methyl]piperidine-3,4-diol
• IUPAC传统名: (3S,4R)-4-methyl-1-[(8-methylquinolin-5-yl)methyl]piperidine-3,4-diol
• 别名: (3S*,4R*)-4-methyl-1-[(8-methylquinolin-5-yl)methyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.479822
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.505728
• LogD (pH = 7.4): 0.21116939
• Log P: 1.4940602
• 摩尔折射率: 83.0228 cm^3
• 极化性: 33.652687 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 2
• Log P: 1.24
• LOG S: -1.34
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2