N-[2-(4-fluorophenyl)ethyl]-2-(2-oxopiperidin-1-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 775339
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: N1(C(=O)CCCC1)CC(=O)N(Cc1cnccc1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN(C(=O)CN1CCCCC1=O)Cc1cccnc1
• InChI: InChI=1S/C21H24FN3O2/c22-19-8-6-17(7-9-19)10-13-25(15-18-4-3-11-23-14-18)21(27)16-24-12-2-1-5-20(24)26/h3-4,6-9,11,14H,1-2,5,10,12-13,15-16H2
• InChIKey: QRTIVAQBXKFGHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-2-(2-oxopiperidin-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-2-(2-oxopiperidin-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-2-(2-oxopiperidin-1-yl)-N-(pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.428146
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7973914
• LogD (pH = 7.4): 1.8686556
• Log P: 1.8696653
• 摩尔折射率: 101.4955 cm^3
• 极化性: 38.79008 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 2.0
• LOG S: -2.3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7