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

• ChemBase编号: 642698
• 分子式: C20H20N4O3S
• 平均质量: 396.4628
• 单一同位素质量: 396.12561152
• SMILES: N1(C(=O)c2occc2)C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)c1ccco1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C20H20N4O3S/c1-13-22-23-19(28-13)14-6-4-7-15(12-14)21-18(25)16-8-2-3-10-24(16)20(26)17-9-5-11-27-17/h4-7,9,11-12,16H,2-3,8,10H2,1H3,(H,21,25)
• InChIKey: QIBIFXAWXLLKGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-carbonyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-(furan-2-carbonyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-(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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2289672
• LogD (pH = 7.4): 2.2289727
• Log P: 2.2289736
• 摩尔折射率: 118.4434 cm^3
• 极化性: 40.139225 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: 2.15
• LOG S: -5.58
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4