4-({4-[2-(dimethylamino)ethoxy]phenyl}methyl)-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 462882
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(C(=O)CN(Cc2ccc(cc2)OCCN(C)C)CC1)Cc1ccc(cc1)C
• Canonical SMILES: CN(CCOc1ccc(cc1)CN1CCN(C(=O)C1)Cc1ccc(cc1)C)C
• InChI: InChI=1S/C23H31N3O2/c1-19-4-6-21(7-5-19)17-26-13-12-25(18-23(26)27)16-20-8-10-22(11-9-20)28-15-14-24(2)3/h4-11H,12-18H2,1-3H3
• InChIKey: TYSOUUSHVGNWDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[2-(dimethylamino)ethoxy]phenyl}methyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-({4-[2-(dimethylamino)ethoxy]phenyl}methyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-{4-[2-(dimethylamino)ethoxy]benzyl}-1-(4-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7602044
• LogD (pH = 7.4): 1.5553896
• Log P: 2.9603782
• 摩尔折射率: 114.468 cm^3
• 极化性: 44.322136 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.39
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8