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

• ChemBase编号: 832207
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1c(cc(nc1C)C1CCN(C(=O)CCc2c(OC)cccc2)CC1)O
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C20H25N3O3/c1-14-21-17(13-19(24)22-14)15-9-11-23(12-10-15)20(25)8-7-16-5-3-4-6-18(16)26-2/h3-6,13,15H,7-12H2,1-2H3,(H,21,22,24)
• InChIKey: XUKFAKQUMJFVKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
• 别名: 6-{1-[3-(2-methoxyphenyl)propanoyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.000986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8698978
• LogD (pH = 7.4): 2.869899
• Log P: 2.8699098
• 摩尔折射率: 100.0162 cm^3
• 极化性: 38.237183 Å^3
• 极化表面积: 75.55 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.94
• 极化表面积: 75.55 Å^2