ethyl 2-{2-[(1-cyclopropyl-6-oxopiperidin-3-yl)formamido]ethyl}-1,3-thiazole-4-carboxylate

• ChemBase编号: 590165
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: c1(nc(sc1)CCNC(=O)C1CN(C(=O)CC1)C1CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)CCNC(=O)C1CCC(=O)N(C1)C1CC1
• InChI: InChI=1S/C17H23N3O4S/c1-2-24-17(23)13-10-25-14(19-13)7-8-18-16(22)11-3-6-15(21)20(9-11)12-4-5-12/h10-12H,2-9H2,1H3,(H,18,22)
• InChIKey: QCPBPCHUSMMOEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{2-[(1-cyclopropyl-6-oxopiperidin-3-yl)formamido]ethyl}-1,3-thiazole-4-carboxylate
• IUPAC传统名: ethyl 2-{2-[(1-cyclopropyl-6-oxopiperidin-3-yl)formamido]ethyl}-1,3-thiazole-4-carboxylate
• 别名: ethyl 2-(2-{[(1-cyclopropyl-6-oxo-3-piperidinyl)carbonyl]amino}ethyl)-1,3-thiazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.853791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.589165
• LogD (pH = 7.4): 0.5891657
• Log P: 0.58916575
• 摩尔折射率: 92.0209 cm^3
• 极化性: 35.726486 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.4
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 8