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

• ChemBase编号: 359283
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: n1c(scc1CNC(=O)CCC1CN(CCC1)C)c1ncccn1
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C17H23N5OS/c1-22-9-2-4-13(11-22)5-6-15(23)20-10-14-12-24-17(21-14)16-18-7-3-8-19-16/h3,7-8,12-13H,2,4-6,9-11H2,1H3,(H,20,23)
• InChIKey: DXJVJAORFOFUDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.085243
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6613089
• LogD (pH = 7.4): -0.042341106
• Log P: 1.6541107
• 摩尔折射率: 115.5276 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: 0.81
• LOG S: -2.41
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6