2-phenoxy-N-[4-(4-{[1-(1,3-thiazol-5-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 450376
• 分子式: C25H30N4O2S
• 平均质量: 450.5963
• 单一同位素质量: 450.20894722
• SMILES: N1(c2ccc(NC(=O)COc3ccccc3)cc2)CCC(NC(Cc2scnc2)C)CC1
• Canonical SMILES: CC(Cc1cncs1)NC1CCN(CC1)c1ccc(cc1)NC(=O)COc1ccccc1
• InChI: InChI=1S/C25H30N4O2S/c1-19(15-24-16-26-18-32-24)27-21-11-13-29(14-12-21)22-9-7-20(8-10-22)28-25(30)17-31-23-5-3-2-4-6-23/h2-10,16,18-19,21,27H,11-15,17H2,1H3,(H,28,30)
• InChIKey: NBORUTNXTGTGHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-N-[4-(4-{[1-(1,3-thiazol-5-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: 2-phenoxy-N-[4-(4-{[1-(1,3-thiazol-5-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: N-[4-(4-{[1-methyl-2-(1,3-thiazol-5-yl)ethyl]amino}-1-piperidinyl)phenyl]-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.789574
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4907264
• LogD (pH = 7.4): 1.373364
• Log P: 3.7006032
• 摩尔折射率: 130.3574 cm^3
• 极化性: 49.434326 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -5.25
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 9