6-[1-(5-chloro-2-methoxybenzoyl)piperidin-3-yl]-2-methylpyrimidin-4-ol

• ChemBase编号: 421780
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: C(=O)(c1c(ccc(c1)Cl)OC)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCCC(C1)c1cc(O)nc(n1)C)Cl
• InChI: InChI=1S/C18H20ClN3O3/c1-11-20-15(9-17(23)21-11)12-4-3-7-22(10-12)18(24)14-8-13(19)5-6-16(14)25-2/h5-6,8-9,12H,3-4,7,10H2,1-2H3,(H,20,21,23)
• InChIKey: QUJJENDUFQPOKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(5-chloro-2-methoxybenzoyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-[1-(5-chloro-2-methoxybenzoyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• 别名: 6-[1-(5-chloro-2-methoxybenzoyl)-3-piperidinyl]-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.997149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0832992
• LogD (pH = 7.4): 3.0832996
• Log P: 3.0833106
• 摩尔折射率: 96.0146 cm^3
• 极化性: 36.25021 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.78
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 3