1-(furan-2-ylmethyl)-N-[1-(1,3-thiazol-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 549981
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: C(=O)(NC(c1nccs1)C)C1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NC(c1nccs1)C
• InChI: InChI=1S/C16H21N3O2S/c1-12(16-17-6-10-22-16)18-15(20)13-4-7-19(8-5-13)11-14-3-2-9-21-14/h2-3,6,9-10,12-13H,4-5,7-8,11H2,1H3,(H,18,20)
• InChIKey: MQYVCUCEAIUWGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[1-(1,3-thiazol-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[1-(1,3-thiazol-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-[1-(1,3-thiazol-2-yl)ethyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.613047
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2416185
• LogD (pH = 7.4): 0.5294017
• Log P: 1.4899299
• 摩尔折射率: 85.7343 cm^3
• 极化性: 33.164417 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 1.51
• LOG S: -2.82
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5