N-[4-(4-{[(2,6-difluoro-3-methylphenyl)methyl]amino}piperidin-1-yl)phenyl]-2-fluorobenzamide

• ChemBase编号: 403657
• 分子式: C26H26F3N3O
• 平均质量: 453.4993496
• 单一同位素质量: 453.20279713
• SMILES: c1(c(c(ccc1F)C)F)CNC1CCN(c2ccc(NC(=O)c3c(F)cccc3)cc2)CC1
• Canonical SMILES: O=C(c1ccccc1F)Nc1ccc(cc1)N1CCC(CC1)NCc1c(F)ccc(c1F)C
• InChI: InChI=1S/C26H26F3N3O/c1-17-6-11-24(28)22(25(17)29)16-30-18-12-14-32(15-13-18)20-9-7-19(8-10-20)31-26(33)21-4-2-3-5-23(21)27/h2-11,18,30H,12-16H2,1H3,(H,31,33)
• InChIKey: DDRWEMRWDSOKTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[(2,6-difluoro-3-methylphenyl)methyl]amino}piperidin-1-yl)phenyl]-2-fluorobenzamide
• IUPAC传统名: N-[4-(4-{[(2,6-difluoro-3-methylphenyl)methyl]amino}piperidin-1-yl)phenyl]-2-fluorobenzamide
• 别名: N-(4-{4-[(2,6-difluoro-3-methylbenzyl)amino]-1-piperidinyl}phenyl)-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.164105
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7408617
• LogD (pH = 7.4): 4.446458
• Log P: 5.482933
• 摩尔折射率: 126.4795 cm^3
• 极化性: 46.271206 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.92
• LOG S: -6.82
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6