(3R,4R)-4-cyclobutyl-3-methyl-1-(trimethylpyrimidin-4-yl)piperidin-4-ol

• ChemBase编号: 612258
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: c1(N2C[C@H]([C@@](CC2)(C2CCC2)O)C)c(c(nc(n1)C)C)C
• Canonical SMILES: Cc1nc(C)c(c(n1)N1CC[C@@]([C@@H](C1)C)(O)C1CCC1)C
• InChI: InChI=1S/C17H27N3O/c1-11-10-20(9-8-17(11,21)15-6-5-7-15)16-12(2)13(3)18-14(4)19-16/h11,15,21H,5-10H2,1-4H3/t11-,17+/m1/s1
• InChIKey: PBGUKLQRDDCAFU-DIFFPNOSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclobutyl-3-methyl-1-(trimethylpyrimidin-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclobutyl-3-methyl-1-(trimethylpyrimidin-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-4-cyclobutyl-3-methyl-1-(2,5,6-trimethyl-4-pyrimidinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.279605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6180563
• LogD (pH = 7.4): 2.7928476
• Log P: 2.8857653
• 摩尔折射率: 86.2948 cm^3
• 极化性: 32.543236 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.76
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2