1-(3-methoxyphenyl)-4-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperazin-2-one

• ChemBase编号: 693115
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C(=O)(N1CC(=O)N(c2cc(OC)ccc2)CC1)C1(N2CCCC2)CCCC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)C1(CCCC1)N1CCCC1
• InChI: InChI=1S/C21H29N3O3/c1-27-18-8-6-7-17(15-18)24-14-13-22(16-19(24)25)20(26)21(9-2-3-10-21)23-11-4-5-12-23/h6-8,15H,2-5,9-14,16H2,1H3
• InChIKey: OERWJVAWHWMWGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-4-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-4-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-4-{[1-(1-pyrrolidinyl)cyclopentyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.295687
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1817948
• LogD (pH = 7.4): 0.5573741
• Log P: 1.7443638
• 摩尔折射率: 103.6543 cm^3
• 极化性: 40.377136 Å^3
• 极化表面积: 53.09 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: 2.35
• LOG S: -3.92
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4