N-[2-(4-fluorophenyl)ethyl]-2-[(pyridin-3-ylmethyl)amino]acetamide

• ChemBase编号: 748439
• 分子式: C16H18FN3O
• 平均质量: 287.3320232
• 单一同位素质量: 287.14339043
• SMILES: C(=O)(NCCc1ccc(F)cc1)CNCc1cnccc1
• Canonical SMILES: O=C(NCCc1ccc(cc1)F)CNCc1cccnc1
• InChI: InChI=1S/C16H18FN3O/c17-15-5-3-13(4-6-15)7-9-20-16(21)12-19-11-14-2-1-8-18-10-14/h1-6,8,10,19H,7,9,11-12H2,(H,20,21)
• InChIKey: BRSYERFLTIHUOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-2-[(pyridin-3-ylmethyl)amino]acetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-2-[(pyridin-3-ylmethyl)amino]acetamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-2-[(pyridin-3-ylmethyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 14.598641
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9094275
• LogD (pH = 7.4): 0.8054732
• Log P: 1.3644753
• 摩尔折射率: 79.5366 cm^3
• 极化性: 30.615036 Å^3
• 极化表面积: 54.02 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: 2
• Log P: 1.36
• LOG S: -1.16
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 7