1-[(3,4-dimethylphenyl)methyl]-4-[2-methyl-3-(pyrrolidin-1-yl)propanoyl]piperazin-2-one

• ChemBase编号: 683985
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)C(CN2CCCC2)C)CC(=O)N(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: CC(C(=O)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C)CN1CCCC1
• InChI: InChI=1S/C21H31N3O2/c1-16-6-7-19(12-17(16)2)14-23-10-11-24(15-20(23)25)21(26)18(3)13-22-8-4-5-9-22/h6-7,12,18H,4-5,8-11,13-15H2,1-3H3
• InChIKey: OOMHFPCDUQSUNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.416552
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2430902
• LogD (pH = 7.4): -0.16478185
• Log P: 2.1925426
• 摩尔折射率: 104.9294 cm^3
• 极化性: 40.279522 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: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.98
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5