4-(4-chlorophenyl)-1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one

• ChemBase编号: 590489
• 分子式: C20H24ClN3O2
• 平均质量: 373.87646
• 单一同位素质量: 373.1557047
• SMILES: N1(C(=O)CCCc2ccc(Cl)cc2)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Clc1ccc(cc1)CCCC(=O)N1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C20H24ClN3O2/c1-14-22-18(12-19(25)23-14)16-5-3-11-24(13-16)20(26)6-2-4-15-7-9-17(21)10-8-15/h7-10,12,16H,2-6,11,13H2,1H3,(H,22,23,25)
• InChIKey: NMZAFALIKNPUPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.99715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1963496
• LogD (pH = 7.4): 4.19635
• Log P: 4.196361
• 摩尔折射率: 102.8048 cm^3
• 极化性: 39.42901 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.02
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5