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

• ChemBase编号: 604407
• 分子式: C21H24N4O2S
• 平均质量: 396.50586
• 单一同位素质量: 396.16199703
• SMILES: N1(C(=O)C2=CCCC2)C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)C1=CCCC1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C21H24N4O2S/c1-14-23-24-20(28-14)16-9-6-10-17(13-16)22-19(26)18-11-4-5-12-25(18)21(27)15-7-2-3-8-15/h6-7,9-10,13,18H,2-5,8,11-12H2,1H3,(H,22,26)
• InChIKey: HBXZOGSCNXBYIR-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-2-carboxamide
• IUPAC传统名: 1-(cyclopent-1-ene-1-carbonyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-(1-cyclopenten-1-ylcarbonyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.07514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.833866
• LogD (pH = 7.4): 2.8338728
• Log P: 2.8338737
• 摩尔折射率: 122.8591 cm^3
• 极化性: 42.09053 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: 3.28
• LOG S: -6.13
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4