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

• ChemBase编号: 687465
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: N1(C(=O)CC(C(=O)N2CC(=O)N(c3cc(OC)ccc3)CC2)C1)C1CCCC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C21H27N3O4/c1-28-18-8-4-7-17(12-18)23-10-9-22(14-20(23)26)21(27)15-11-19(25)24(13-15)16-5-2-3-6-16/h4,7-8,12,15-16H,2-3,5-6,9-11,13-14H2,1H3
• InChIKey: PQVJPJMVRSEAPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.297583
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.46498507
• LogD (pH = 7.4): 0.4649852
• Log P: 0.4649852
• 摩尔折射率: 103.2413 cm^3
• 极化性: 40.09077 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 1.24
• LOG S: -3.07
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4