2-(4-chlorophenoxy)-1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 771930
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: N1(C(=O)COc2ccc(Cl)cc2)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Clc1ccc(cc1)OCC(=O)N1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C18H20ClN3O3/c1-12-20-16(9-17(23)21-12)13-3-2-8-22(10-13)18(24)11-25-15-6-4-14(19)5-7-15/h4-7,9,13H,2-3,8,10-11H2,1H3,(H,20,21,23)
• InChIKey: DGNJZBNLBGWBSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.997139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0378933
• LogD (pH = 7.4): 3.0378938
• Log P: 3.0379047
• 摩尔折射率: 94.843 cm^3
• 极化性: 36.456688 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.91
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4