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

• ChemBase编号: 655674
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(c1c(N(C)C)cccc1)N1CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C21H25N3O3/c1-22(2)19-10-5-4-9-18(19)21(26)24-12-11-23(20(25)15-24)14-16-7-6-8-17(13-16)27-3/h4-10,13H,11-12,14-15H2,1-3H3
• InChIKey: CWODZQMFJSZCPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.40416
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8926241
• LogD (pH = 7.4): 1.8929477
• Log P: 1.8929518
• 摩尔折射率: 106.1654 cm^3
• 极化性: 39.78155 Å^3
• 极化表面积: 53.09 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: 3
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.7
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5