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

• ChemBase编号: 724339
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(nc(cs1)CCNC(=O)C1CN(C(=O)CC1)CC)c1cnccc1
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C18H22N4O2S/c1-2-22-11-14(5-6-16(22)23)17(24)20-9-7-15-12-25-18(21-15)13-4-3-8-19-10-13/h3-4,8,10,12,14H,2,5-7,9,11H2,1H3,(H,20,24)
• InChIKey: OFAJEARQXCQLLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.279463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.737617
• LogD (pH = 7.4): 0.74952275
• Log P: 0.7496772
• 摩尔折射率: 106.2519 cm^3
• 极化性: 37.604584 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.85
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6