(4S)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-3,3,4-trimethylpiperidin-4-ol

• ChemBase编号: 770435
• 分子式: C16H27N3O
• 平均质量: 277.40508
• 单一同位素质量: 277.2154125
• SMILES: C1([C@](CCN(C1)Cc1cnc(N(C)C)cc1)(O)C)(C)C
• Canonical SMILES: CN(c1ccc(cn1)CN1CC[C@](C(C1)(C)C)(C)O)C
• InChI: InChI=1S/C16H27N3O/c1-15(2)12-19(9-8-16(15,3)20)11-13-6-7-14(17-10-13)18(4)5/h6-7,10,20H,8-9,11-12H2,1-5H3/t16-/m0/s1
• InChIKey: MYSSTCZFLALXMT-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-3,3,4-trimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-3,3,4-trimethylpiperidin-4-ol
• 别名: (4S*)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-3,3,4-trimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.5055485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.87172246
• LogD (pH = 7.4): 0.9045766
• Log P: 1.969783
• 摩尔折射率: 84.3077 cm^3
• 极化性: 32.24325 Å^3
• 极化表面积: 39.6 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: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -1.65
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3