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

• ChemBase编号: 659733
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1(C(=O)c2ccc(N3CCCC3)cc2)CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C23H27N3O2/c1-18-4-6-19(7-5-18)16-25-14-15-26(17-22(25)27)23(28)20-8-10-21(11-9-20)24-12-2-3-13-24/h4-11H,2-3,12-17H2,1H3
• InChIKey: LEJSRBXCCGDXSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.40421
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9643745
• LogD (pH = 7.4): 2.9697726
• Log P: 2.969842
• 摩尔折射率: 112.2844 cm^3
• 极化性: 41.97819 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.74
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4