N-[1-(furan-2-carbonyl)piperidin-3-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide

• ChemBase编号: 367288
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: n1c([nH]nc1C)SCC(=O)NC1CN(C(=O)c2occc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)C(=O)c1ccco1)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C15H19N5O3S/c1-10-16-15(19-18-10)24-9-13(21)17-11-4-2-6-20(8-11)14(22)12-5-3-7-23-12/h3,5,7,11H,2,4,6,8-9H2,1H3,(H,17,21)(H,16,18,19)
• InChIKey: GOXRXKAIQLONCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-carbonyl)piperidin-3-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide
• IUPAC传统名: N-[1-(furan-2-carbonyl)piperidin-3-yl]-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• 别名: N-[1-(2-furoyl)piperidin-3-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 8.3087435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.65292454
• LogD (pH = 7.4): 0.60456854
• Log P: 0.6535924
• 摩尔折射率: 91.2901 cm^3
• 极化性: 33.87479 Å^3
• 极化表面积: 104.12 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: 5
• 质子供体: 2
• Log P: 0.15
• LOG S: -3.19
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 5