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

• ChemBase编号: 612132
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)CCC(c2nc(ncc2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccnc(n1)C)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C18H20ClN3O2/c1-12-20-7-4-16(21-12)14-5-8-22(9-6-14)18(24)11-13-2-3-17(23)15(19)10-13/h2-4,7,10,14,23H,5-6,8-9,11H2,1H3
• InChIKey: GLNXDKSTAOWJDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]ethanone
• 别名: 2-chloro-4-{2-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 7.9332557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5816712
• LogD (pH = 7.4): 2.4725504
• Log P: 2.5835679
• 摩尔折射率: 93.4433 cm^3
• 极化性: 35.772655 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: 1.54
• LOG S: -2.46
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3