1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one

• ChemBase编号: 758551
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)CCCc2ccc(cc2)OC)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: COc1ccc(cc1)CCCC(=O)N1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C21H27N3O3/c1-15-22-19(13-20(25)23-15)17-6-4-12-24(14-17)21(26)7-3-5-16-8-10-18(27-2)11-9-16/h8-11,13,17H,3-7,12,14H2,1-2H3,(H,22,23,25)
• InChIKey: FPRGNVDEXIUGAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one
• IUPAC传统名: 1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one
• 别名: 6-{1-[4-(4-methoxyphenyl)butanoyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.99715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.436077
• LogD (pH = 7.4): 3.4360778
• Log P: 3.4360886
• 摩尔折射率: 104.4632 cm^3
• 极化性: 40.07621 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.4
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6