N-[(1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}piperidin-3-yl)methyl]furan-2-carboxamide

• ChemBase编号: 455989
• 分子式: C16H20N4O3S2
• 平均质量: 380.485
• 单一同位素质量: 380.09768252
• SMILES: s1c(nnc1C)SCC(=O)N1CC(CNC(=O)c2occc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccco1)CSc1nnc(s1)C
• InChI: InChI=1S/C16H20N4O3S2/c1-11-18-19-16(25-11)24-10-14(21)20-6-2-4-12(9-20)8-17-15(22)13-5-3-7-23-13/h3,5,7,12H,2,4,6,8-10H2,1H3,(H,17,22)
• InChIKey: VYVHQGDDLZFNED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}piperidin-3-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}piperidin-3-yl)methyl]furan-2-carboxamide
• 别名: N-[(1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}piperidin-3-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.025756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43748337
• LogD (pH = 7.4): 0.43748555
• Log P: 0.43748567
• 摩尔折射率: 98.5161 cm^3
• 极化性: 36.72676 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.39
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6