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

• ChemBase编号: 320265
• 分子式: C22H24N6O2S
• 平均质量: 436.52996
• 单一同位素质量: 436.16814504
• SMILES: N1(C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1)C(=O)CCc1nccnc1
• Canonical SMILES: O=C(C1CCCCN1C(=O)CCc1cnccn1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C22H24N6O2S/c1-15-26-27-22(31-15)16-5-4-6-17(13-16)25-21(30)19-7-2-3-12-28(19)20(29)9-8-18-14-23-10-11-24-18/h4-6,10-11,13-14,19H,2-3,7-9,12H2,1H3,(H,25,30)
• InChIKey: GBCYHIDWRBLOBY-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-[3-(pyrazin-2-yl)propanoyl]piperidine-2-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-[3-(pyrazin-2-yl)propanoyl]piperidine-2-carboxamide
• 别名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-[3-(2-pyrazinyl)propanoyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.080674
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.032021
• LogD (pH = 7.4): 1.032031
• Log P: 1.0320321
• 摩尔折射率: 129.9673 cm^3
• 极化性: 45.352146 Å^3
• 极化表面积: 100.97 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: 6
• 质子供体: 1
• Log P: 1.05
• LOG S: -5.77
• 极化表面积: 100.97 Å^2
• 可自由旋转的化学键: 6