3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[3-(3-methylphenyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 824340
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)CCc2c(nc(nc2C)O)C)CC(c2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C21H27N3O2/c1-14-6-4-7-17(12-14)18-8-5-11-24(13-18)20(25)10-9-19-15(2)22-21(26)23-16(19)3/h4,6-7,12,18H,5,8-11,13H2,1-3H3,(H,22,23,26)
• InChIKey: CEFHKUZCRCHPSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[3-(3-methylphenyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[3-(3-methylphenyl)piperidin-1-yl]propan-1-one
• 别名: 4,6-dimethyl-5-{3-[3-(3-methylphenyl)-1-piperidinyl]-3-oxopropyl}-2-pyrimidinol

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2729805
• LogD (pH = 7.4): 3.2729867
• Log P: 3.2729874
• 摩尔折射率: 103.1062 cm^3
• 极化性: 39.245514 Å^3
• 极化表面积: 66.32 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: 1
• Log P: 1.91
• LOG S: -3.41
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4