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

• ChemBase编号: 668666
• 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(nc1)C(C)C)(O)C)(C)C
• Canonical SMILES: CC(c1ncc(cn1)CN1CC[C@](C(C1)(C)C)(C)O)C
• InChI: InChI=1S/C16H27N3O/c1-12(2)14-17-8-13(9-18-14)10-19-7-6-16(5,20)15(3,4)11-19/h8-9,12,20H,6-7,10-11H2,1-5H3/t16-/m0/s1
• InChIKey: QBCJFRUMPSRRFC-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3,3,4-trimethyl-1-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: (4S)-1-[(2-isopropylpyrimidin-5-yl)methyl]-3,3,4-trimethylpiperidin-4-ol
• 别名: (4S*)-1-[(2-isopropylpyrimidin-5-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): -0.15871297
• LogD (pH = 7.4): 1.592876
• Log P: 2.1849244
• 摩尔折射率: 82.2126 cm^3
• 极化性: 31.974646 Å^3
• 极化表面积: 49.25 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: 1.09
• LOG S: -1.15
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3