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

• ChemBase编号: 353346
• 分子式: C21H22N4O4S
• 平均质量: 426.48878
• 单一同位素质量: 426.1361762
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(C(=O)c3oc(cc3)OC)CC2)ccc1
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCC(CC1)C(=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C21H22N4O4S/c1-13-23-24-20(30-13)15-4-3-5-16(12-15)22-19(26)14-8-10-25(11-9-14)21(27)17-6-7-18(28-2)29-17/h3-7,12,14H,8-11H2,1-2H3,(H,22,26)
• InChIKey: HZXDTFAGDQSDOE-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-4-carboxamide
• IUPAC传统名: 1-(5-methoxyfuran-2-carbonyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-(5-methoxy-2-furoyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.732824
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6933918
• LogD (pH = 7.4): 1.693398
• Log P: 1.6933982
• 摩尔折射率: 124.5699 cm^3
• 极化性: 42.68563 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: 0.99
• LOG S: -5.95
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 4