(3S,4R)-3-ethyl-4-methyl-1-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]piperidin-4-ol

• ChemBase编号: 616676
• 分子式: C16H27N3O
• 平均质量: 277.40508
• 单一同位素质量: 277.2154125
• SMILES: c1(N2C[C@@H]([C@@](CC2)(O)C)CC)nc(nc(c1)C(C)C)C
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)c1cc(nc(n1)C)C(C)C
• InChI: InChI=1S/C16H27N3O/c1-6-13-10-19(8-7-16(13,5)20)15-9-14(11(2)3)17-12(4)18-15/h9,11,13,20H,6-8,10H2,1-5H3/t13-,16+/m0/s1
• InChIKey: FGQCZWVHMBLSOW-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-4-methyl-1-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-1-(6-isopropyl-2-methylpyrimidin-4-yl)-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-1-(6-isopropyl-2-methylpyrimidin-4-yl)-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9935988
• LogD (pH = 7.4): 3.0933385
• Log P: 3.1679144
• 摩尔折射率: 83.2616 cm^3
• 极化性: 31.505789 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: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.69
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3