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

• ChemBase编号: 576047
• 分子式: C21H22N4O4S
• 平均质量: 426.48878
• 单一同位素质量: 426.1361762
• SMILES: N1(C(=O)c2oc(cc2)OC)C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCCCC1C(=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C21H22N4O4S/c1-13-23-24-20(30-13)14-6-5-7-15(12-14)22-19(26)16-8-3-4-11-25(16)21(27)17-9-10-18(28-2)29-17/h5-7,9-10,12,16H,3-4,8,11H2,1-2H3,(H,22,26)
• InChIKey: GFBNZOSOSMWJNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.075053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1605868
• LogD (pH = 7.4): 2.1605923
• Log P: 2.1605933
• 摩尔折射率: 124.1599 cm^3
• 极化性: 42.68544 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: 2.37
• LOG S: -5.71
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 4