3-({[3-(4-fluorophenoxy)propyl](methyl)amino}methyl)-N-methylpyridin-2-amine

• ChemBase编号: 445871
• 分子式: C17H22FN3O
• 平均质量: 303.3744832
• 单一同位素质量: 303.17469056
• SMILES: c1(c(nccc1)NC)CN(CCCOc1ccc(F)cc1)C
• Canonical SMILES: CNc1ncccc1CN(CCCOc1ccc(cc1)F)C
• InChI: InChI=1S/C17H22FN3O/c1-19-17-14(5-3-10-20-17)13-21(2)11-4-12-22-16-8-6-15(18)7-9-16/h3,5-10H,4,11-13H2,1-2H3,(H,19,20)
• InChIKey: NYWJBPCYIOACSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[3-(4-fluorophenoxy)propyl](methyl)amino}methyl)-N-methylpyridin-2-amine
• IUPAC传统名: 3-({[3-(4-fluorophenoxy)propyl](methyl)amino}methyl)-N-methylpyridin-2-amine
• 别名: 3-{[[3-(4-fluorophenoxy)propyl](methyl)amino]methyl}-N-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.008800803
• LogD (pH = 7.4): 1.813098
• Log P: 2.610917
• 摩尔折射率: 88.5851 cm^3
• 极化性: 33.06222 Å^3
• 极化表面积: 37.39 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: 3
• 质子供体: 1
• Log P: 3.65
• LOG S: -3.52
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 8