1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(naphthalen-1-yl)ethan-1-one

• ChemBase编号: 613413
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: C(=O)(N1CCC(c2nc(nc(c2)O)C)CC1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCC(CC1)c1cc(O)nc(n1)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H23N3O2/c1-15-23-20(14-21(26)24-15)17-9-11-25(12-10-17)22(27)13-18-7-4-6-16-5-2-3-8-19(16)18/h2-8,14,17H,9-13H2,1H3,(H,23,24,26)
• InChIKey: UNBVFSHWUKXHKF-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]-2-(naphthalen-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(naphthalen-1-yl)ethanone
• 别名: 2-methyl-6-[1-(1-naphthylacetyl)-4-piperidinyl]-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.646613
• LogD (pH = 7.4): 3.6466138
• Log P: 3.6466248
• 摩尔折射率: 105.4022 cm^3
• 极化性: 41.387268 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.68
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3