2-(3-chloro-4-hydroxyphenyl)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 569462
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(c1)C)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C19H22ClN3O2/c1-13-9-16(10-14(2)21-13)22-5-7-23(8-6-22)19(25)12-15-3-4-18(24)17(20)11-15/h3-4,9-11,24H,5-8,12H2,1-2H3
• InChIKey: RZZKKXINFXSPHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]ethanone
• 别名: 2-chloro-4-{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}phenol

理论计算性质

JChem

• 极化性: 37.716564 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 7.914917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4221996
• LogD (pH = 7.4): 0.6124215
• Log P: 0.80116653
• 摩尔折射率: 99.3416 cm^3

Provided by Chembridge

• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.29