1-[(3-methylphenyl)methyl]-4-(thiophene-3-carbonyl)piperazin-2-one

• ChemBase编号: 357490
• 分子式: C17H18N2O2S
• 平均质量: 314.40202
• 单一同位素质量: 314.10889883
• SMILES: N1(C(=O)c2cscc2)CC(=O)N(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1=O)C(=O)c1cscc1
• InChI: InChI=1S/C17H18N2O2S/c1-13-3-2-4-14(9-13)10-18-6-7-19(11-16(18)20)17(21)15-5-8-22-12-15/h2-5,8-9,12H,6-7,10-11H2,1H3
• InChIKey: NEHVMKDZNNFKOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylphenyl)methyl]-4-(thiophene-3-carbonyl)piperazin-2-one
• IUPAC传统名: 1-[(3-methylphenyl)methyl]-4-(thiophene-3-carbonyl)piperazin-2-one
• 别名: 1-(3-methylbenzyl)-4-(3-thienylcarbonyl)-2-piperazinone

理论计算性质

JChem

• 极化性: 32.878826 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 18.40419
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2364426
• LogD (pH = 7.4): 2.2364426
• Log P: 2.2364426
• 摩尔折射率: 87.4206 cm^3

Provided by Chembridge

• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 1.7
• LOG S: -2.94