N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 368728
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: N1(C(=O)CCC(C(=O)NCc2nc(sc2)CC)C1)CCc1ncccc1
• Canonical SMILES: CCc1scc(n1)CNC(=O)C1CCC(=O)N(C1)CCc1ccccn1
• InChI: InChI=1S/C19H24N4O2S/c1-2-17-22-16(13-26-17)11-21-19(25)14-6-7-18(24)23(12-14)10-8-15-5-3-4-9-20-15/h3-5,9,13-14H,2,6-8,10-12H2,1H3,(H,21,25)
• InChIKey: YDKMHNIDELYFOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.769526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9528986
• LogD (pH = 7.4): 0.99705017
• Log P: 0.99764454
• 摩尔折射率: 99.5597 cm^3
• 极化性: 38.68749 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -3.62
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6