(4S)-1-[(4-methoxypyridin-2-yl)methyl]-3,3,4-trimethylpiperidin-4-ol

• ChemBase编号: 827532
• 分子式: C15H24N2O2
• 平均质量: 264.36326
• 单一同位素质量: 264.18377802
• SMILES: C1([C@](CCN(C1)Cc1nccc(c1)OC)(O)C)(C)C
• Canonical SMILES: COc1ccnc(c1)CN1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C15H24N2O2/c1-14(2)11-17(8-6-15(14,3)18)10-12-9-13(19-4)5-7-16-12/h5,7,9,18H,6,8,10-11H2,1-4H3/t15-/m0/s1
• InChIKey: KVQLWKYAUYXUGW-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-[(4-methoxypyridin-2-yl)methyl]-3,3,4-trimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-[(4-methoxypyridin-2-yl)methyl]-3,3,4-trimethylpiperidin-4-ol
• 别名: (4S*)-1-[(4-methoxypyridin-2-yl)methyl]-3,3,4-trimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.505546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4955939
• LogD (pH = 7.4): 0.9793322
• Log P: 1.1910822
• 摩尔折射率: 75.5066 cm^3
• 极化性: 29.931818 Å^3
• 极化表面积: 45.59 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: 1
• Log P: 1.27
• LOG S: -1.21
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3