N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 742519
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: C1(C(=O)N)CN(CCNC(=O)c2cc3scnc3cc2)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1ccc2c(c1)scn2
• InChI: InChI=1S/C16H20N4O2S/c17-15(21)12-2-1-6-20(9-12)7-5-18-16(22)11-3-4-13-14(8-11)23-10-19-13/h3-4,8,10,12H,1-2,5-7,9H2,(H2,17,21)(H,18,22)
• InChIKey: OEFPHTUTPGFDQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-1,3-benzothiazole-6-carboxamide
• 别名: N-{2-[3-(aminocarbonyl)piperidin-1-yl]ethyl}-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.624225
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9831778
• LogD (pH = 7.4): -0.20922205
• Log P: 0.62850815
• 摩尔折射率: 89.173 cm^3
• 极化性: 35.205536 Å^3
• 极化表面积: 88.32 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: 4
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.6
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5