6-oxo-1-(pyridin-2-ylmethyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 347670
• 分子式: C16H20N6O2S
• 平均质量: 360.434
• 单一同位素质量: 360.13684491
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCSc1ncn[nH]1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)NCCSc1ncn[nH]1
• InChI: InChI=1S/C16H20N6O2S/c23-14-5-4-12(9-22(14)10-13-3-1-2-6-17-13)15(24)18-7-8-25-16-19-11-20-21-16/h1-3,6,11-12H,4-5,7-10H2,(H,18,24)(H,19,20,21)
• InChIKey: LLCKCYMPELNFSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-1-(pyridin-2-ylmethyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-1-(pyridin-2-ylmethyl)-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]piperidine-3-carboxamide
• 别名: 6-oxo-1-(2-pyridinylmethyl)-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.407745
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.07844851
• LogD (pH = 7.4): -0.34274474
• Log P: -0.05553962
• 摩尔折射率: 95.8798 cm^3
• 极化性: 36.335228 Å^3
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.84
• LOG S: -1.12
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 7