(4S)-3,3,4-trimethyl-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-ol

• ChemBase编号: 629257
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: C1([C@](CCN(C1)Cc1cnc(nc1)c1ncccc1)(O)C)(C)C
• Canonical SMILES: C[C@]1(O)CCN(CC1(C)C)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C18H24N4O/c1-17(2)13-22(9-7-18(17,3)23)12-14-10-20-16(21-11-14)15-6-4-5-8-19-15/h4-6,8,10-11,23H,7,9,12-13H2,1-3H3/t18-/m0/s1
• InChIKey: MWRZWYYLCUESRI-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3,3,4-trimethyl-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: (4S)-3,3,4-trimethyl-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-ol
• 别名: (4S*)-3,3,4-trimethyl-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.5055485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.66158307
• LogD (pH = 7.4): 1.12914
• Log P: 1.9959785
• 摩尔折射率: 101.269 cm^3
• 极化性: 35.923615 Å^3
• 极化表面积: 62.14 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: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -1.75
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 3