(4S)-1-(2,6-dimethylpyridin-4-yl)-3,3,4-trimethylpiperidin-4-ol

• ChemBase编号: 589975
• 分子式: C15H24N2O
• 平均质量: 248.36386
• 单一同位素质量: 248.1888634
• SMILES: N1(c2cc(nc(c2)C)C)CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: Cc1cc(cc(n1)C)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C15H24N2O/c1-11-8-13(9-12(2)16-11)17-7-6-15(5,18)14(3,4)10-17/h8-9,18H,6-7,10H2,1-5H3/t15-/m0/s1
• InChIKey: RXUDCZXYZJMBKV-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-(2,6-dimethylpyridin-4-yl)-3,3,4-trimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-(2,6-dimethylpyridin-4-yl)-3,3,4-trimethylpiperidin-4-ol
• 别名: (4S*)-1-(2,6-dimethylpyridin-4-yl)-3,3,4-trimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.504186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2148447
• LogD (pH = 7.4): 0.08028837
• Log P: 1.696669
• 摩尔折射率: 74.6345 cm^3
• 极化性: 28.719118 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.53
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 1