N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 571563
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c1(C(=O)NCCC2CN(Cc3occc3)CCC2)scnc1
• Canonical SMILES: O=C(c1cncs1)NCCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C16H21N3O2S/c20-16(15-9-17-12-22-15)18-6-5-13-3-1-7-19(10-13)11-14-4-2-8-21-14/h2,4,8-9,12-13H,1,3,5-7,10-11H2,(H,18,20)
• InChIKey: CCOUVRZPJCTHBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}-1,3-thiazole-5-carboxamide
• 别名: N-{2-[1-(2-furylmethyl)piperidin-3-yl]ethyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.630883
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4969733
• LogD (pH = 7.4): 0.19623658
• Log P: 1.5554897
• 摩尔折射率: 86.8992 cm^3
• 极化性: 32.971817 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6