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

• ChemBase编号: 755167
• 分子式: C22H24N4O4S
• 平均质量: 440.51536
• 单一同位素质量: 440.15182627
• SMILES: N1(C(=O)c2oc(cc2)COC)C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCCC1C(=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C22H24N4O4S/c1-14-24-25-21(31-14)15-6-5-7-16(12-15)23-20(27)18-8-3-4-11-26(18)22(28)19-10-9-17(30-19)13-29-2/h5-7,9-10,12,18H,3-4,8,11,13H2,1-2H3,(H,23,27)
• InChIKey: CWINGFFDEHIOAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(methoxymethyl)furan-2-carbonyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-[5-(methoxymethyl)furan-2-carbonyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-[5-(methoxymethyl)-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): 2.024745
• LogD (pH = 7.4): 2.0247505
• Log P: 2.0247514
• 摩尔折射率: 129.888 cm^3
• 极化性: 44.524544 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: 1.93
• LOG S: -5.87
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5