4-({3-[(dimethylamino)methyl]-4-hydroxyphenyl}methyl)-1-(3,5-dimethylphenyl)piperazin-2-one

• ChemBase编号: 534001
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(=O)CN(Cc2cc(c(cc2)O)CN(C)C)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: CN(Cc1cc(ccc1O)CN1CCN(C(=O)C1)c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C22H29N3O2/c1-16-9-17(2)11-20(10-16)25-8-7-24(15-22(25)27)13-18-5-6-21(26)19(12-18)14-23(3)4/h5-6,9-12,26H,7-8,13-15H2,1-4H3
• InChIKey: IHLFFXSHGMMGJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[(dimethylamino)methyl]-4-hydroxyphenyl}methyl)-1-(3,5-dimethylphenyl)piperazin-2-one
• IUPAC传统名: 4-({3-[(dimethylamino)methyl]-4-hydroxyphenyl}methyl)-1-(3,5-dimethylphenyl)piperazin-2-one
• 别名: 4-{3-[(dimethylamino)methyl]-4-hydroxybenzyl}-1-(3,5-dimethylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 8.219795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43537715
• LogD (pH = 7.4): 1.5425485
• Log P: 2.2672234
• 摩尔折射率: 110.7155 cm^3
• 极化性: 42.311214 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.49
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5