ethyl 4-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 315290
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: c1(sc(cc1)C1NCCC1)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C16H23N3O3S/c1-2-22-16(21)19-10-8-18(9-11-19)15(20)14-6-5-13(23-14)12-4-3-7-17-12/h5-6,12,17H,2-4,7-11H2,1H3
• InChIKey: XWCVCCAFOSWZEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-{[5-(2-pyrrolidinyl)-2-thienyl]carbonyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7727079
• LogD (pH = 7.4): -0.63008976
• Log P: 1.3905854
• 摩尔折射率: 88.7565 cm^3
• 极化性: 34.118927 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.03
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4