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

• ChemBase编号: 334015
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2N(C(=O)CCC=C)CCCC2)ccc1
• Canonical SMILES: C=CCCC(=O)N1CCCCC1C(=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C20H24N4O2S/c1-3-4-11-18(25)24-12-6-5-10-17(24)19(26)21-16-9-7-8-15(13-16)20-23-22-14(2)27-20/h3,7-9,13,17H,1,4-6,10-12H2,2H3,(H,21,26)
• InChIKey: IAGGXZQTCJMTLM-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-(pent-4-enoyl)piperidine-2-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(pent-4-enoyl)piperidine-2-carboxamide
• 别名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(4-pentenoyl)-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): 2.600231
• LogD (pH = 7.4): 2.6002367
• Log P: 2.6002376
• 摩尔折射率: 119.255 cm^3
• 极化性: 40.975895 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -5.78
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6