1-[(3-methoxyphenyl)methyl]-4-(5-methylthiophene-2-carbonyl)piperazin-2-one

• ChemBase编号: 850841
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: N1(C(=O)c2sc(cc2)C)CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C18H20N2O3S/c1-13-6-7-16(24-13)18(22)20-9-8-19(17(21)12-20)11-14-4-3-5-15(10-14)23-2/h3-7,10H,8-9,11-12H2,1-2H3
• InChIKey: XEBPTHICPHOIQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-4-(5-methylthiophene-2-carbonyl)piperazin-2-one
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-4-(5-methylthiophene-2-carbonyl)piperazin-2-one
• 别名: 1-(3-methoxybenzyl)-4-[(5-methyl-2-thienyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.403128
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.34365
• LogD (pH = 7.4): 2.34365
• Log P: 2.34365
• 摩尔折射率: 93.683 cm^3
• 极化性: 35.41631 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.27
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4