N'-({4-[(4-fluorophenyl)methoxy]phenyl}methyl)-N'-(pyridin-3-ylmethyl)butanediamide

• ChemBase编号: 321300
• 分子式: C24H24FN3O3
• 平均质量: 421.4640632
• 单一同位素质量: 421.18016986
• SMILES: N(C(=O)CCC(=O)N)(Cc1cnccc1)Cc1ccc(OCc2ccc(F)cc2)cc1
• Canonical SMILES: NC(=O)CCC(=O)N(Cc1cccnc1)Cc1ccc(cc1)OCc1ccc(cc1)F
• InChI: InChI=1S/C24H24FN3O3/c25-21-7-3-19(4-8-21)17-31-22-9-5-18(6-10-22)15-28(24(30)12-11-23(26)29)16-20-2-1-13-27-14-20/h1-10,13-14H,11-12,15-17H2,(H2,26,29)
• InChIKey: JACQAKKBAWFHKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-({4-[(4-fluorophenyl)methoxy]phenyl}methyl)-N'-(pyridin-3-ylmethyl)butanediamide
• IUPAC传统名: N'-({4-[(4-fluorophenyl)methoxy]phenyl}methyl)-N'-(pyridin-3-ylmethyl)succinamide
• 别名: N-{4-[(4-fluorobenzyl)oxy]benzyl}-N-(3-pyridinylmethyl)succinamide

理论计算性质

JChem

• Acid pKa: 15.842873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3034992
• LogD (pH = 7.4): 2.374752
• Log P: 2.3757615
• 摩尔折射率: 115.3353 cm^3
• 极化性: 44.25345 Å^3
• 极化表面积: 85.52 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.6
• 极化表面积: 85.52 Å^2
• 可自由旋转的化学键: 10