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

• ChemBase编号: 758359
• 分子式: C21H24N4O2S
• 平均质量: 396.50586
• 单一同位素质量: 396.16199703
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(C(=O)C3=CCCC3)CC2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1=CCCC1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C21H24N4O2S/c1-14-23-24-20(28-14)17-7-4-8-18(13-17)22-19(26)15-9-11-25(12-10-15)21(27)16-5-2-3-6-16/h4-5,7-8,13,15H,2-3,6,9-12H2,1H3,(H,22,26)
• InChIKey: DJTQSIYBLXOBEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.732824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3666706
• LogD (pH = 7.4): 2.3666785
• Log P: 2.3666787
• 摩尔折射率: 123.2691 cm^3
• 极化性: 42.09065 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: 2.06
• LOG S: -6.24
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4