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

• ChemBase编号: 710242
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)CCc2c(nc(nc2C)O)C)C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C21H27N3O3/c1-14-18(15(2)23-21(26)22-14)10-11-20(25)24-12-5-4-9-19(24)16-7-6-8-17(13-16)27-3/h6-8,13,19H,4-5,9-12H2,1-3H3,(H,22,23,26)
• InChIKey: QVLQELSEYMSUTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.887351
• LogD (pH = 7.4): 2.8873575
• Log P: 2.887358
• 摩尔折射率: 104.2444 cm^3
• 极化性: 40.0015 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: 1.38
• LOG S: -3.07
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5