4-(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 525022
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)CC(C(=O)N2CC(=O)N(CC2)c2ccc(cc2)C)C1)C1CCCC1
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C21H27N3O3/c1-15-6-8-18(9-7-15)23-11-10-22(14-20(23)26)21(27)16-12-19(25)24(13-16)17-4-2-3-5-17/h6-9,16-17H,2-5,10-14H2,1H3
• InChIKey: AYHTXQMPRVAKKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(1-cyclopentyl-5-oxo-3-pyrrolidinyl)carbonyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.3056555
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1360778
• LogD (pH = 7.4): 1.1360779
• Log P: 1.1360779
• 摩尔折射率: 101.8193 cm^3
• 极化性: 39.316013 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.29
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3