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

• ChemBase编号: 322944
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: N1(C(=O)C(C)(C)C)C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)C(C)(C)C)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C20H26N4O2S/c1-13-22-23-18(27-13)14-8-7-9-15(12-14)21-17(25)16-10-5-6-11-24(16)19(26)20(2,3)4/h7-9,12,16H,5-6,10-11H2,1-4H3,(H,21,25)
• InChIKey: HUGJJNCRXHEMAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.080662
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1140816
• LogD (pH = 7.4): 3.114088
• Log P: 3.114089
• 摩尔折射率: 119.0844 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -5.42
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4