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

• ChemBase编号: 358108
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)CCc2c(OC)cccc2)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C20H25N3O3/c1-14-21-17(12-19(24)22-14)16-7-5-11-23(13-16)20(25)10-9-15-6-3-4-8-18(15)26-2/h3-4,6,8,12,16H,5,7,9-11,13H2,1-2H3,(H,21,22,24)
• InChIKey: XCFIWMWAXKIAIU-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]-3-(2-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
• 别名: 6-{1-[3-(2-methoxyphenyl)propanoyl]-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): 3.0158381
• LogD (pH = 7.4): 3.0158386
• Log P: 3.0158494
• 摩尔折射率: 99.8622 cm^3
• 极化性: 38.23706 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.96
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5