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

• ChemBase编号: 509260
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: N1(C(=O)CC(C)C)C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1
• Canonical SMILES: CC(CC(=O)N1CCCCC1C(=O)Nc1cccc(c1)c1nnc(s1)C)C
• InChI: InChI=1S/C20H26N4O2S/c1-13(2)11-18(25)24-10-5-4-9-17(24)19(26)21-16-8-6-7-15(12-16)20-23-22-14(3)27-20/h6-8,12-13,17H,4-5,9-11H2,1-3H3,(H,21,26)
• InChIKey: KTJPVFGQKVAPEZ-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-(3-methylbutanoyl)piperidine-2-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(3-methylbutanoyl)piperidine-2-carboxamide
• 别名: 1-(3-methylbutanoyl)-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): 2.7466695
• LogD (pH = 7.4): 2.7466753
• Log P: 2.7466762
• 摩尔折射率: 119.1585 cm^3
• 极化性: 41.219696 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: 2.87
• LOG S: -5.89
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4