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

• ChemBase编号: 347731
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: N1(C(=O)C2CCCC2)C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)C1CCCC1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C21H26N4O2S/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/h6,9-10,13,15,18H,2-5,7-8,11-12H2,1H3,(H,22,26)
• InChIKey: OKEJLGVEPPHZFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-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): 2.983479
• LogD (pH = 7.4): 2.983485
• Log P: 2.983486
• 摩尔折射率: 121.9832 cm^3
• 极化性: 42.334496 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: 2.88
• LOG S: -6.01
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4