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

• ChemBase编号: 396293
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCN(CC1)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C18H20ClN3O3/c1-11-20-15(10-17(24)21-11)13-4-6-22(7-5-13)18(25)9-12-2-3-16(23)14(19)8-12/h2-3,8,10,13,23H,4-7,9H2,1H3,(H,20,21,24)
• InChIKey: RLSCPSWYIIEJAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9332175
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9288888
• LogD (pH = 7.4): 2.819468
• Log P: 2.9304924
• 摩尔折射率: 95.7377 cm^3
• 极化性: 36.409893 Å^3
• 极化表面积: 86.55 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: 2
• Log P: 0.75
• LOG S: -1.9
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 3