N-[(2,5-difluorophenyl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 739959
• 分子式: C18H19F2N3O
• 平均质量: 331.3597664
• 单一同位素质量: 331.14961868
• SMILES: C(=O)(C(N1CCCC1)c1cnccc1)NCc1c(ccc(c1)F)F
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1cc(F)ccc1F
• InChI: InChI=1S/C18H19F2N3O/c19-15-5-6-16(20)14(10-15)12-22-18(24)17(23-8-1-2-9-23)13-4-3-7-21-11-13/h3-7,10-11,17H,1-2,8-9,12H2,(H,22,24)
• InChIKey: BAHVKNMQUZLBGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-difluorophenyl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(2,5-difluorophenyl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-(2,5-difluorobenzyl)-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 13.606025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.68455833
• LogD (pH = 7.4): 2.0660975
• Log P: 2.2193177
• 摩尔折射率: 87.579 cm^3
• 极化性: 33.26243 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -1.87
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5