(3S,4R)-1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 642550
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: c1(N2C[C@H]([C@H](CC2)CO)O)nc(c(cn1)C)CC
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)c1ncc(c(n1)CC)C
• InChI: InChI=1S/C13H21N3O2/c1-3-11-9(2)6-14-13(15-11)16-5-4-10(8-17)12(18)7-16/h6,10,12,17-18H,3-5,7-8H2,1-2H3/t10-,12-/m1/s1
• InChIKey: FWTQXZLTWUMOPN-ZYHUDNBSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3S*,4R*)-1-(4-ethyl-5-methyl-2-pyrimidinyl)-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.43457
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9188991
• LogD (pH = 7.4): 0.92710054
• Log P: 0.9272062
• 摩尔折射率: 71.1615 cm^3
• 极化性: 26.62476 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: 1.14
• LOG S: -2.01
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3