2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]-2-(thiophen-3-yl)acetic acid

• ChemBase编号: 376633
• 分子式: C17H18N2O4S
• 平均质量: 346.40082
• 单一同位素质量: 346.09872807
• SMILES: N1(C(c2cscc2)C(=O)O)CC(=O)N(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(c1cscc1)C(=O)O
• InChI: InChI=1S/C17H18N2O4S/c1-23-14-4-2-3-13(9-14)19-7-6-18(10-15(19)20)16(17(21)22)12-5-8-24-11-12/h2-5,8-9,11,16H,6-7,10H2,1H3,(H,21,22)
• InChIKey: FIHLRTKGDCIYCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]-2-(thiophen-3-yl)acetic acid
• IUPAC传统名: [4-(3-methoxyphenyl)-3-oxopiperazin-1-yl](thiophen-3-yl)acetic acid
• 别名: [4-(3-methoxyphenyl)-3-oxopiperazin-1-yl](3-thienyl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.9853802
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3125416
• LogD (pH = 7.4): -1.2914702
• Log P: 0.96708375
• 摩尔折射率: 89.5084 cm^3
• 极化性: 34.695576 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -6.09
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5