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

• ChemBase编号: 714145
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: n1c(scc1CCNC(=O)C1CN(C(=O)CC1)CC)c1ccncc1
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCCc1csc(n1)c1ccncc1
• InChI: InChI=1S/C18H22N4O2S/c1-2-22-11-14(3-4-16(22)23)17(24)20-10-7-15-12-25-18(21-15)13-5-8-19-9-6-13/h5-6,8-9,12,14H,2-4,7,10-11H2,1H3,(H,20,24)
• InChIKey: OOVBUZIAHOKRIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.276712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74637735
• LogD (pH = 7.4): 0.7496354
• Log P: 0.7496772
• 摩尔折射率: 106.2519 cm^3
• 极化性: 37.602066 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: 1.03
• LOG S: -2.69
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6