3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-(3-methyl-3-phenylpiperidin-1-yl)propan-1-one

• ChemBase编号: 562269
• 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(c2ccccc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)c1ccccc1)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C21H27N3O2/c1-15-18(16(2)23-20(26)22-15)10-11-19(25)24-13-7-12-21(3,14-24)17-8-5-4-6-9-17/h4-6,8-9H,7,10-14H2,1-3H3,(H,22,23,26)
• InChIKey: OTOIVZNWPLNJFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-(3-methyl-3-phenylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-(3-methyl-3-phenylpiperidin-1-yl)propan-1-one
• 别名: 4,6-dimethyl-5-[3-(3-methyl-3-phenylpiperidin-1-yl)-3-oxopropyl]pyrimidin-2-ol

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): 3.1375597
• LogD (pH = 7.4): 3.137566
• Log P: 3.1375668
• 摩尔折射率: 102.4631 cm^3
• 极化性: 39.3225 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: 1.99
• LOG S: -5.6
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4