1-[(3,5-dimethylphenyl)methyl]-4-(1H-pyrrole-3-carbonyl)piperazin-2-one

• ChemBase编号: 454980
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: N1(C(=O)c2c[nH]cc2)CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)c1c[nH]cc1
• InChI: InChI=1S/C18H21N3O2/c1-13-7-14(2)9-15(8-13)11-20-5-6-21(12-17(20)22)18(23)16-3-4-19-10-16/h3-4,7-10,19H,5-6,11-12H2,1-2H3
• InChIKey: KPPMQRVYVZPMGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-(1H-pyrrole-3-carbonyl)piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-(1H-pyrrole-3-carbonyl)piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-(1H-pyrrol-3-ylcarbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.68745
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0493062
• LogD (pH = 7.4): 2.0493062
• Log P: 2.0493062
• 摩尔折射率: 90.1148 cm^3
• 极化性: 33.681534 Å^3
• 极化表面积: 56.41 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: 2
• 质子供体: 1
• Log P: 0.58
• LOG S: -1.97
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3