(3S,4S)-4-methyl-1-[2-(6-methylpyridin-2-yl)ethyl]piperidine-3,4-diol

• ChemBase编号: 656057
• 分子式: C14H22N2O2
• 平均质量: 250.33668
• 单一同位素质量: 250.16812795
• SMILES: [C@@]1([C@H](CN(CC1)CCc1nc(ccc1)C)O)(O)C
• Canonical SMILES: Cc1cccc(n1)CCN1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C14H22N2O2/c1-11-4-3-5-12(15-11)6-8-16-9-7-14(2,18)13(17)10-16/h3-5,13,17-18H,6-10H2,1-2H3/t13-,14-/m0/s1
• InChIKey: JUSSQTIYYMZDRU-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-[2-(6-methylpyridin-2-yl)ethyl]piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-4-methyl-1-[2-(6-methylpyridin-2-yl)ethyl]piperidine-3,4-diol
• 别名: (3S*,4S*)-4-methyl-1-[2-(6-methylpyridin-2-yl)ethyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.480203
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5748768
• LogD (pH = 7.4): -0.773218
• Log P: 0.05516653
• 摩尔折射率: 70.6721 cm^3
• 极化性: 27.885143 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: 4
• 质子供体: 2
• Log P: 0.35
• LOG S: 0.6
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3