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

• ChemBase编号: 635055
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)C(N2CCCC2)CC)CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: CCC(C(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)C)N1CCCC1
• InChI: InChI=1S/C20H29N3O2/c1-3-18(21-10-4-5-11-21)20(25)23-13-12-22(19(24)15-23)14-17-8-6-16(2)7-9-17/h6-9,18H,3-5,10-15H2,1-2H3
• InChIKey: JWBBUBXZCUNRJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)methyl]-4-[2-(pyrrolidin-1-yl)butanoyl]piperazin-2-one
• IUPAC传统名: 1-[(4-methylphenyl)methyl]-4-[2-(pyrrolidin-1-yl)butanoyl]piperazin-2-one
• 别名: 1-(4-methylbenzyl)-4-[2-(1-pyrrolidinyl)butanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.414757
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.57109267
• LogD (pH = 7.4): 1.2010002
• Log P: 1.9904088
• 摩尔折射率: 99.6322 cm^3
• 极化性: 38.515152 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.93
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5