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

• ChemBase编号: 519973
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: N1(C(=O)C(C)C)C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)C(C)C)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C19H24N4O2S/c1-12(2)19(25)23-10-5-4-9-16(23)17(24)20-15-8-6-7-14(11-15)18-22-21-13(3)26-18/h6-8,11-12,16H,4-5,9-10H2,1-3H3,(H,20,24)
• InChIKey: AUQBBSORMADMRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.080668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.558068
• LogD (pH = 7.4): 2.5580738
• Log P: 2.5580747
• 摩尔折射率: 114.5834 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -5.32
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3