2-(dimethylamino)-1-[4-(3-hydroxyphenyl)piperazin-1-yl]-2-(3-methylphenyl)ethan-1-one

• ChemBase编号: 509983
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(N1CCN(c2cc(O)ccc2)CC1)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: Cc1cccc(c1)C(C(=O)N1CCN(CC1)c1cccc(c1)O)N(C)C
• InChI: InChI=1S/C21H27N3O2/c1-16-6-4-7-17(14-16)20(22(2)3)21(26)24-12-10-23(11-13-24)18-8-5-9-19(25)15-18/h4-9,14-15,20,25H,10-13H2,1-3H3
• InChIKey: QXTPQCRVOIIXTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-[4-(3-hydroxyphenyl)piperazin-1-yl]-2-(3-methylphenyl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-[4-(3-hydroxyphenyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
• 别名: 3-{4-[(dimethylamino)(3-methylphenyl)acetyl]-1-piperazinyl}phenol

理论计算性质

JChem

• Acid pKa: 9.770867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3003751
• LogD (pH = 7.4): 2.8916087
• Log P: 3.1930876
• 摩尔折射率: 105.6169 cm^3
• 极化性: 40.16982 Å^3
• 极化表面积: 47.02 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: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.05
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4