[1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-(hydroxymethyl)piperidin-3-yl]methanol

• ChemBase编号: 631302
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: c1(nc(cc(n1)C)C1CCC1)N1CC(CO)(CO)CCC1
• Canonical SMILES: OCC1(CO)CCCN(C1)c1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C16H25N3O2/c1-12-8-14(13-4-2-5-13)18-15(17-12)19-7-3-6-16(9-19,10-20)11-21/h8,13,20-21H,2-7,9-11H2,1H3
• InChIKey: VVQHWJUZJYBSCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-(hydroxymethyl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-(hydroxymethyl)piperidin-3-yl]methanol
• 别名: [1-(4-cyclobutyl-6-methylpyrimidin-2-yl)piperidine-3,3-diyl]dimethanol

理论计算性质

JChem

• Acid pKa: 14.699347
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2975026
• LogD (pH = 7.4): 1.3546867
• Log P: 1.355468
• 摩尔折射率: 82.8412 cm^3
• 极化性: 31.411554 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.84
• LOG S: -2.9
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4