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

• ChemBase编号: 743134
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(nc(c(c(n1)C)CCC(=O)N1CCC(Oc2c(C)cccc2)CC1)C)O
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccccc1C)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C21H27N3O3/c1-14-6-4-5-7-19(14)27-17-10-12-24(13-11-17)20(25)9-8-18-15(2)22-21(26)23-16(18)3/h4-7,17H,8-13H2,1-3H3,(H,22,23,26)
• InChIKey: ZFVRBYAXKJLLIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[4-(2-methylphenoxy)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[4-(2-methylphenoxy)piperidin-1-yl]propan-1-one
• 别名: 4,6-dimethyl-5-{3-[4-(2-methylphenoxy)-1-piperidinyl]-3-oxopropyl}-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): 2.5760486
• LogD (pH = 7.4): 2.576055
• Log P: 2.5760555
• 摩尔折射率: 104.3818 cm^3
• 极化性: 39.931065 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: 1.54
• LOG S: -3.21
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5