[1-(6-methoxypyrimidin-4-yl)-3-(3-methylbut-2-en-1-yl)piperidin-3-yl]methanol

• ChemBase编号: 480778
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: c1(N2CC(CC=C(C)C)(CO)CCC2)cc(ncn1)OC
• Canonical SMILES: OCC1(CCCN(C1)c1ncnc(c1)OC)CC=C(C)C
• InChI: InChI=1S/C16H25N3O2/c1-13(2)5-7-16(11-20)6-4-8-19(10-16)14-9-15(21-3)18-12-17-14/h5,9,12,20H,4,6-8,10-11H2,1-3H3
• InChIKey: WRPRUTYUEJKSCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(6-methoxypyrimidin-4-yl)-3-(3-methylbut-2-en-1-yl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(6-methoxypyrimidin-4-yl)-3-(3-methylbut-2-en-1-yl)piperidin-3-yl]methanol
• 别名: [1-(6-methoxypyrimidin-4-yl)-3-(3-methylbut-2-en-1-yl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.060727
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.647165
• LogD (pH = 7.4): 2.7157867
• Log P: 2.7167373
• 摩尔折射率: 86.2291 cm^3
• 极化性: 32.1012 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.89
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5