2-fluoro-N-[4-(4-{[1-(thiophen-2-yl)propyl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase编号: 519976
• 分子式: C25H28FN3OS
• 平均质量: 437.5727232
• 单一同位素质量: 437.19371175
• SMILES: C(=O)(c1c(F)cccc1)Nc1ccc(N2CCC(NC(c3sccc3)CC)CC2)cc1
• Canonical SMILES: CCC(c1cccs1)NC1CCN(CC1)c1ccc(cc1)NC(=O)c1ccccc1F
• InChI: InChI=1S/C25H28FN3OS/c1-2-23(24-8-5-17-31-24)27-19-13-15-29(16-14-19)20-11-9-18(10-12-20)28-25(30)21-6-3-4-7-22(21)26/h3-12,17,19,23,27H,2,13-16H2,1H3,(H,28,30)
• InChIKey: XDODHLIPNJWOCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[4-(4-{[1-(thiophen-2-yl)propyl]amino}piperidin-1-yl)phenyl]benzamide
• IUPAC传统名: 2-fluoro-N-[4-(4-{[1-(thiophen-2-yl)propyl]amino}piperidin-1-yl)phenyl]benzamide
• 别名: 2-fluoro-N-[4-(4-{[1-(2-thienyl)propyl]amino}-1-piperidinyl)phenyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.1642065
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.349772
• LogD (pH = 7.4): 3.40721
• Log P: 5.5360866
• 摩尔折射率: 126.8382 cm^3
• 极化性: 47.49872 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.61
• LOG S: -6.14
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6