methyl 2-{2-oxo-4-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperazin-1-yl}acetate

• ChemBase编号: 842931
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: N1(C(=O)c2sc(cc2)C2NCCC2)CC(=O)N(CC(=O)OC)CC1
• Canonical SMILES: COC(=O)CN1CCN(CC1=O)C(=O)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C16H21N3O4S/c1-23-15(21)10-18-7-8-19(9-14(18)20)16(22)13-5-4-12(24-13)11-3-2-6-17-11/h4-5,11,17H,2-3,6-10H2,1H3
• InChIKey: NSVPXBHYKJUZCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{2-oxo-4-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperazin-1-yl}acetate
• IUPAC传统名: methyl 2-{2-oxo-4-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperazin-1-yl}acetate
• 别名: methyl (2-oxo-4-{[5-(2-pyrrolidinyl)-2-thienyl]carbonyl}-1-piperazinyl)acetate

理论计算性质

JChem

• Acid pKa: 18.347242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.251807
• LogD (pH = 7.4): -2.1079507
• Log P: -0.088782355
• 摩尔折射率: 88.6479 cm^3
• 极化性: 34.246323 Å^3
• 极化表面积: 78.95 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: 1.18
• LOG S: -2.77
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5