N-[1-(furan-2-carbonyl)piperidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 532969
• 分子式: C15H17N3O3S
• 平均质量: 319.37878
• 单一同位素质量: 319.09906242
• SMILES: c1(nc(sc1)C)C(=O)NC1CN(C(=O)c2occc2)CCC1
• Canonical SMILES: Cc1scc(n1)C(=O)NC1CCCN(C1)C(=O)c1ccco1
• InChI: InChI=1S/C15H17N3O3S/c1-10-16-12(9-22-10)14(19)17-11-4-2-6-18(8-11)15(20)13-5-3-7-21-13/h3,5,7,9,11H,2,4,6,8H2,1H3,(H,17,19)
• InChIKey: XMGDLZJDHQPVLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-carbonyl)piperidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[1-(furan-2-carbonyl)piperidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-[1-(2-furoyl)piperidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.745605
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.84079146
• LogD (pH = 7.4): 0.84079444
• Log P: 0.8407945
• 摩尔折射率: 81.8731 cm^3
• 极化性: 30.612488 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.93
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3