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

• ChemBase编号: 464906
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: N1(C(=O)C2CCC2)C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)C1CCC1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C20H24N4O2S/c1-13-22-23-19(27-13)15-8-5-9-16(12-15)21-18(25)17-10-2-3-11-24(17)20(26)14-6-4-7-14/h5,8-9,12,14,17H,2-4,6-7,10-11H2,1H3,(H,21,25)
• InChIKey: ZQJXFRTYRBCLHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-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): 2.5389106
• LogD (pH = 7.4): 2.5389163
• Log P: 2.5389173
• 摩尔折射率: 117.3822 cm^3
• 极化性: 40.496857 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: 2.32
• LOG S: -5.73
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4