2-(1-ethylpiperidin-4-yl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 657739
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: n1c(scc1CNC(=O)CC1CCN(CC1)CC)c1ncccn1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C17H23N5OS/c1-2-22-8-4-13(5-9-22)10-15(23)20-11-14-12-24-17(21-14)16-18-6-3-7-19-16/h3,6-7,12-13H,2,4-5,8-11H2,1H3,(H,20,23)
• InChIKey: QDKKTTAUWRWKQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: 2-(1-ethyl-4-piperidinyl)-N-{[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.080988
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7820861
• LogD (pH = 7.4): -0.14513463
• Log P: 1.5106857
• 摩尔折射率: 115.7522 cm^3
• 极化性: 36.38052 Å^3
• 极化表面积: 71.01 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: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.56
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6