4-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]butanoic acid

• ChemBase编号: 698769
• 分子式: C12H23NO3
• 平均质量: 229.31592
• 单一同位素质量: 229.1677936
• SMILES: C1([C@](CCN(C1)CCCC(=O)O)(O)C)(C)C
• Canonical SMILES: OC(=O)CCCN1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C12H23NO3/c1-11(2)9-13(7-4-5-10(14)15)8-6-12(11,3)16/h16H,4-9H2,1-3H3,(H,14,15)/t12-/m0/s1
• InChIKey: WPCCHKSKEFIGGW-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]butanoic acid
• IUPAC传统名: 4-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]butanoic acid
• 别名: 4-[(4S)-4-hydroxy-3,3,4-trimethyl-1-piperidinyl]butanoic acid

理论计算性质

JChem

• Acid pKa: 4.391126
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9916563
• LogD (pH = 7.4): -1.9671229
• Log P: -1.9664437
• 摩尔折射率: 62.6489 cm^3
• 极化性: 24.773468 Å^3
• 极化表面积: 60.77 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: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -3.87
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4