1-(4-methylphenyl)-4-[5-(propan-2-yl)thiophene-3-carbonyl]piperazin-2-one

• ChemBase编号: 752501
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccc(cc2)C)cc(sc1)C(C)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1csc(c1)C(C)C
• InChI: InChI=1S/C19H22N2O2S/c1-13(2)17-10-15(12-24-17)19(23)20-8-9-21(18(22)11-20)16-6-4-14(3)5-7-16/h4-7,10,12-13H,8-9,11H2,1-3H3
• InChIKey: FSKCIMCUNDOBTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-4-[5-(propan-2-yl)thiophene-3-carbonyl]piperazin-2-one
• IUPAC传统名: 4-(5-isopropylthiophene-3-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(5-isopropyl-3-thienyl)carbonyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.29494
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5473764
• LogD (pH = 7.4): 3.5473764
• Log P: 3.5473764
• 摩尔折射率: 96.6375 cm^3
• 极化性: 36.46517 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.33
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3