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

• ChemBase编号: 495673
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: n1c(scc1CNC(=O)CCCN1CCCCC1)c1ncccn1
• Canonical SMILES: O=C(CCCN1CCCCC1)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C17H23N5OS/c23-15(6-4-11-22-9-2-1-3-10-22)20-12-14-13-24-17(21-14)16-18-7-5-8-19-16/h5,7-8,13H,1-4,6,9-12H2,(H,20,23)
• InChIKey: RTABKKAZCVQDLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.084682
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7926011
• LogD (pH = 7.4): -0.41058832
• Log P: 1.6959639
• 摩尔折射率: 115.7276 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.75
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7