1-(4-cyclopentylpyrimidin-2-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 468200
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(nc(C2CCCC2)ccn1)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C20H26N4O/c1-15-6-7-18(22-14-15)20(25)9-12-24(13-10-20)19-21-11-8-17(23-19)16-4-2-3-5-16/h6-8,11,14,16,25H,2-5,9-10,12-13H2,1H3
• InChIKey: HXPQWFRDROURLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclopentylpyrimidin-2-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(4-cyclopentylpyrimidin-2-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-(4-cyclopentylpyrimidin-2-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1570034
• LogD (pH = 7.4): 3.2829194
• Log P: 3.2847698
• 摩尔折射率: 99.0284 cm^3
• 极化性: 37.6313 Å^3
• 极化表面积: 62.14 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: 1
• Log P: 3.33
• LOG S: -4.51
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 3