4-[2-(dimethylamino)benzoyl]-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one

• ChemBase编号: 728236
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(c1c(N(C)C)cccc1)N1CC(=O)N(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: O=C1CN(CCN1Cc1ccc(c(c1)C)C)C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C22H27N3O2/c1-16-9-10-18(13-17(16)2)14-24-11-12-25(15-21(24)26)22(27)19-7-5-6-8-20(19)23(3)4/h5-10,13H,11-12,14-15H2,1-4H3
• InChIKey: OPUJPEXXCVTBNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)benzoyl]-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[2-(dimethylamino)benzoyl]-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
• 别名: 4-[2-(dimethylamino)benzoyl]-1-(3,4-dimethylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.404173
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0771382
• LogD (pH = 7.4): 3.0774617
• Log P: 3.0774658
• 摩尔折射率: 109.7846 cm^3
• 极化性: 40.790104 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.55
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4