2-(2-chlorophenyl)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-hydroxyethan-1-one

• ChemBase编号: 599421
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: C(=O)(N1CCN(c2cc(nc(c2)C)C)CC1)C(c1c(Cl)cccc1)O
• Canonical SMILES: O=C(C(c1ccccc1Cl)O)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C19H22ClN3O2/c1-13-11-15(12-14(2)21-13)22-7-9-23(10-8-22)19(25)18(24)16-5-3-4-6-17(16)20/h3-6,11-12,18,24H,7-10H2,1-2H3
• InChIKey: PERSUZZECDXRGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-hydroxyethan-1-one
• IUPAC传统名: 2-(2-chlorophenyl)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-hydroxyethanone
• 别名: 1-(2-chlorophenyl)-2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.245919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.012194086
• LogD (pH = 7.4): 0.3115237
• Log P: 1.9235976
• 摩尔折射率: 98.6989 cm^3
• 极化性: 37.7142 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.0
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3