1-(4-cyclopentylpyrimidin-2-yl)-4-(hydroxymethyl)piperidin-4-ol

• ChemBase编号: 865793
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: c1(nc(C2CCCC2)ccn1)N1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C15H23N3O2/c19-11-15(20)6-9-18(10-7-15)14-16-8-5-13(17-14)12-3-1-2-4-12/h5,8,12,19-20H,1-4,6-7,9-11H2
• InChIKey: WSYVPAVJKXIYBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclopentylpyrimidin-2-yl)-4-(hydroxymethyl)piperidin-4-ol
• IUPAC传统名: 1-(4-cyclopentylpyrimidin-2-yl)-4-(hydroxymethyl)piperidin-4-ol
• 别名: 1-(4-cyclopentylpyrimidin-2-yl)-4-(hydroxymethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.80645
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1794138
• LogD (pH = 7.4): 1.1884784
• Log P: 1.1885953
• 摩尔折射率: 78.1958 cm^3
• 极化性: 29.650932 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: 1.97
• LOG S: -2.91
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3