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

• ChemBase编号: 558705
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2N(C(=O)CCC)CCCC2)ccc1
• Canonical SMILES: CCCC(=O)N1CCCCC1C(=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C19H24N4O2S/c1-3-7-17(24)23-11-5-4-10-16(23)18(25)20-15-9-6-8-14(12-15)19-22-21-13(2)26-19/h6,8-9,12,16H,3-5,7,10-11H2,1-2H3,(H,20,25)
• InChIKey: LPIYNAWMMKISQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.080674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4596505
• LogD (pH = 7.4): 2.459656
• Log P: 2.459657
• 摩尔折射率: 114.6099 cm^3
• 极化性: 39.381817 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -5.53
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3