N-(2,4-difluorophenyl)-3-{[methyl(piperidin-3-ylmethyl)amino]methyl}benzamide

• ChemBase编号: 724849
• 分子式: C21H25F2N3O
• 平均质量: 373.4395064
• 单一同位素质量: 373.19656888
• SMILES: C(=O)(Nc1c(cc(cc1)F)F)c1cc(CN(CC2CNCCC2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)C(=O)Nc1ccc(cc1F)F)CC1CCCNC1
• InChI: InChI=1S/C21H25F2N3O/c1-26(14-16-5-3-9-24-12-16)13-15-4-2-6-17(10-15)21(27)25-20-8-7-18(22)11-19(20)23/h2,4,6-8,10-11,16,24H,3,5,9,12-14H2,1H3,(H,25,27)
• InChIKey: SOWWTBYRCOVKGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-difluorophenyl)-3-{[methyl(piperidin-3-ylmethyl)amino]methyl}benzamide
• IUPAC传统名: N-(2,4-difluorophenyl)-3-{[methyl(piperidin-3-ylmethyl)amino]methyl}benzamide
• 别名: N-(2,4-difluorophenyl)-3-{[methyl(piperidin-3-ylmethyl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.154232
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7051939
• LogD (pH = 7.4): 0.3011017
• Log P: 3.3036566
• 摩尔折射率: 105.4426 cm^3
• 极化性: 39.302406 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.27
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6