N-[(2-fluorophenyl)methyl]-4-(4-{[2-(thiophen-2-yl)ethyl]amino}piperidin-1-yl)benzamide

• ChemBase编号: 317391
• 分子式: C25H28FN3OS
• 平均质量: 437.5727232
• 单一同位素质量: 437.19371175
• SMILES: N1(c2ccc(C(=O)NCc3c(F)cccc3)cc2)CCC(CC1)NCCc1sccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCc1cccs1)NCc1ccccc1F
• InChI: InChI=1S/C25H28FN3OS/c26-24-6-2-1-4-20(24)18-28-25(30)19-7-9-22(10-8-19)29-15-12-21(13-16-29)27-14-11-23-5-3-17-31-23/h1-10,17,21,27H,11-16,18H2,(H,28,30)
• InChIKey: VUSQLAAPWNQKKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-4-(4-{[2-(thiophen-2-yl)ethyl]amino}piperidin-1-yl)benzamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-4-(4-{[2-(thiophen-2-yl)ethyl]amino}piperidin-1-yl)benzamide
• 别名: N-(2-fluorobenzyl)-4-(4-{[2-(2-thienyl)ethyl]amino}-1-piperidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.570495
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3706918
• LogD (pH = 7.4): 2.0369263
• Log P: 4.592555
• 摩尔折射率: 125.815 cm^3
• 极化性: 47.234497 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.43
• LOG S: -6.71
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8