4-[4-(diethylamino)benzoyl]-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 398423
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)CN(C(=O)c2ccc(N(CC)CC)cc2)CC1)c1c(C)cccc1
• Canonical SMILES: CCN(c1ccc(cc1)C(=O)N1CCN(C(=O)C1)c1ccccc1C)CC
• InChI: InChI=1S/C22H27N3O2/c1-4-23(5-2)19-12-10-18(11-13-19)22(27)24-14-15-25(21(26)16-24)20-9-7-6-8-17(20)3/h6-13H,4-5,14-16H2,1-3H3
• InChIKey: LCODFSVTOBSPHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(diethylamino)benzoyl]-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[4-(diethylamino)benzoyl]-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-[4-(diethylamino)benzoyl]-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.290221
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1841803
• LogD (pH = 7.4): 3.2107956
• Log P: 3.2111456
• 摩尔折射率: 109.4056 cm^3
• 极化性: 40.856483 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.51
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5