(3S,4R)-3-ethyl-1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-4-methylpiperidin-4-ol

• ChemBase编号: 848277
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(nc(N2C[C@@H]([C@@](CC2)(O)C)CC)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)c1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C19H25N3O2/c1-4-14-12-22(10-9-19(14,3)24)17-11-13(2)20-18(21-17)15-7-5-6-8-16(15)23/h5-8,11,14,23-24H,4,9-10,12H2,1-3H3/t14-,19+/m0/s1
• InChIKey: BIXOIHFKJJUOOB-IFXJQAMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.3473725
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2382789
• LogD (pH = 7.4): 3.180285
• Log P: 3.389809
• 摩尔折射率: 106.8278 cm^3
• 极化性: 36.943256 Å^3
• 极化表面积: 69.48 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: 2
• Log P: 3.84
• LOG S: -4.29
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3