1-(2,5-dimethylfuran-3-carbonyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-2-carboxamide

• ChemBase编号: 789283
• 分子式: C22H24N4O3S
• 平均质量: 424.51596
• 单一同位素质量: 424.15691165
• SMILES: c1(C(=O)N2C(C(=O)Nc3cc(c4nnc(s4)C)ccc3)CCCC2)c(oc(c1)C)C
• Canonical SMILES: Cc1nnc(s1)c1cccc(c1)NC(=O)C1CCCCN1C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C22H24N4O3S/c1-13-11-18(14(2)29-13)22(28)26-10-5-4-9-19(26)20(27)23-17-8-6-7-16(12-17)21-25-24-15(3)30-21/h6-8,11-12,19H,4-5,9-10H2,1-3H3,(H,23,27)
• InChIKey: WGLBKPHUYIKXKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethylfuran-3-carbonyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-(2,5-dimethylfuran-3-carbonyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-(2,5-dimethyl-3-furoyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.075128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7080886
• LogD (pH = 7.4): 2.7080941
• Log P: 2.708095
• 摩尔折射率: 128.8653 cm^3
• 极化性: 43.65724 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -6.36
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4