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

• ChemBase编号: 854273
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C(=O)(N1CC(=O)N(CC1)c1ccc(cc1)C)C1(N2CCCC2)CCCC1
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)C1(CCCC1)N1CCCC1
• InChI: InChI=1S/C21H29N3O2/c1-17-6-8-18(9-7-17)24-15-14-22(16-19(24)25)20(26)21(10-2-3-11-21)23-12-4-5-13-23/h6-9H,2-5,10-16H2,1H3
• InChIKey: VUQSGJWOSOJLGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.30376
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.51070213
• LogD (pH = 7.4): 1.2284667
• Log P: 2.4154565
• 摩尔折射率: 102.2323 cm^3
• 极化性: 39.61806 Å^3
• 极化表面积: 43.86 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: 2.74
• LOG S: -4.13
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3