2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]propane-1,3-diol

• ChemBase编号: 393920
• 分子式: C11H23NO3
• 平均质量: 217.30522
• 单一同位素质量: 217.1677936
• SMILES: N1(CC([C@](CC1)(O)C)(C)C)C(CO)CO
• Canonical SMILES: OCC(N1CC[C@](C(C1)(C)C)(C)O)CO
• InChI: InChI=1S/C11H23NO3/c1-10(2)8-12(9(6-13)7-14)5-4-11(10,3)15/h9,13-15H,4-8H2,1-3H3/t11-/m0/s1
• InChIKey: UNPXUFHDCMPHIR-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]propane-1,3-diol
• IUPAC传统名: 2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]propane-1,3-diol
• 别名: 2-[(4S)-4-hydroxy-3,3,4-trimethyl-1-piperidinyl]-1,3-propanediol

理论计算性质

JChem

• Acid pKa: 14.305472
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.6465285
• LogD (pH = 7.4): -1.9707819
• Log P: -0.5599561
• 摩尔折射率: 59.3647 cm^3
• 极化性: 23.658096 Å^3
• 极化表面积: 63.93 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: 3
• Log P: 0.96
• LOG S: -0.6
• 极化表面积: 63.93 Å^2
• 可自由旋转的化学键: 3