(3S,4R)-3-benzyl-1-(5,6-dimethylpyrimidin-4-yl)-4-methylpiperidin-4-ol

• ChemBase编号: 547344
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(N2C[C@@H]([C@@](CC2)(O)C)Cc2ccccc2)c(c(ncn1)C)C
• Canonical SMILES: Cc1ncnc(c1C)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C19H25N3O/c1-14-15(2)20-13-21-18(14)22-10-9-19(3,23)17(12-22)11-16-7-5-4-6-8-16/h4-8,13,17,23H,9-12H2,1-3H3/t17-,19+/m0/s1
• InChIKey: QJOZXZSUAGNNLH-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-benzyl-1-(5,6-dimethylpyrimidin-4-yl)-4-methylpiperidin-4-ol
• IUPAC传统名: (3S,4R)-3-benzyl-1-(5,6-dimethylpyrimidin-4-yl)-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-3-benzyl-1-(5,6-dimethyl-4-pyrimidinyl)-4-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.696608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.580577
• LogD (pH = 7.4): 3.0424798
• Log P: 3.053361
• 摩尔折射率: 94.572 cm^3
• 极化性: 35.50516 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: 3.2
• LOG S: -4.2
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3