N-[(2-fluorophenyl)methyl]-2-{methyl[1-(pyridin-3-yl)propyl]amino}acetamide

• ChemBase编号: 498633
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: N(C(c1cnccc1)CC)(CC(=O)NCc1c(F)cccc1)C
• Canonical SMILES: CCC(c1cccnc1)N(CC(=O)NCc1ccccc1F)C
• InChI: InChI=1S/C18H22FN3O/c1-3-17(15-8-6-10-20-11-15)22(2)13-18(23)21-12-14-7-4-5-9-16(14)19/h4-11,17H,3,12-13H2,1-2H3,(H,21,23)
• InChIKey: JFVUVPQTDBCKFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-2-{methyl[1-(pyridin-3-yl)propyl]amino}acetamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-2-{methyl[1-(pyridin-3-yl)propyl]amino}acetamide
• 别名: N-(2-fluorobenzyl)-2-[methyl(1-pyridin-3-ylpropyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 14.56084
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6403979
• LogD (pH = 7.4): 2.1624231
• Log P: 2.3979595
• 摩尔折射率: 89.0191 cm^3
• 极化性: 34.291924 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.37
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7