2-[3-({[(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amino}methyl)phenoxy]acetamide

• ChemBase编号: 827651
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: N(Cc1cc(OCC(=O)N)ccc1)(Cc1ccc(F)cc1)Cc1ccncc1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN(Cc1ccc(cc1)F)Cc1ccncc1
• InChI: InChI=1S/C22H22FN3O2/c23-20-6-4-17(5-7-20)13-26(14-18-8-10-25-11-9-18)15-19-2-1-3-21(12-19)28-16-22(24)27/h1-12H,13-16H2,(H2,24,27)
• InChIKey: KQUCQSCGNQXHDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({[(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amino}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[3-({[(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amino}methyl)phenoxy]acetamide
• 别名: 2-(3-{[(4-fluorobenzyl)(pyridin-4-ylmethyl)amino]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.548341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6679009
• LogD (pH = 7.4): 2.3590386
• Log P: 2.8019876
• 摩尔折射率: 106.2554 cm^3
• 极化性: 40.87628 Å^3
• 极化表面积: 68.45 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: 1
• Log P: 2.47
• LOG S: -2.78
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 9