1-[(3,5-dimethylphenyl)methyl]-4-(1-propanoylpyrrolidine-2-carbonyl)piperazin-2-one

• ChemBase编号: 394053
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)C2N(C(=O)CC)CCC2)CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: CCC(=O)N1CCCC1C(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H29N3O3/c1-4-19(25)24-7-5-6-18(24)21(27)23-9-8-22(20(26)14-23)13-17-11-15(2)10-16(3)12-17/h10-12,18H,4-9,13-14H2,1-3H3
• InChIKey: NSMBTVWTVVCSIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-(1-propanoylpyrrolidine-2-carbonyl)piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-(1-propanoylpyrrolidine-2-carbonyl)piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-(1-propionylprolyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.298313
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.55193
• LogD (pH = 7.4): 1.55193
• Log P: 1.55193
• 摩尔折射率: 104.2989 cm^3
• 极化性: 39.97276 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.24
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4