4-[5-(methoxymethyl)thiophene-2-carbonyl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 826487
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: N1(C(=O)c2sc(cc2)COC)CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C19H22N2O4S/c1-24-13-16-7-8-17(26-16)19(23)21-10-9-20(18(22)12-21)11-14-3-5-15(25-2)6-4-14/h3-8H,9-13H2,1-2H3
• InChIKey: HBPIWQRJQKSMFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.403143
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7060055
• LogD (pH = 7.4): 1.7060055
• Log P: 1.7060055
• 摩尔折射率: 99.9779 cm^3
• 极化性: 38.04876 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.87
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6