N-[(4-fluorophenyl)methyl]-3-(2-oxopiperidin-1-yl)-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 595567
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: N1(C(=O)CCCC1)CCC(=O)N(Cc1ccc(F)cc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)CCN1CCCCC1=O)Cc1ccncc1
• InChI: InChI=1S/C21H24FN3O2/c22-19-6-4-17(5-7-19)15-25(16-18-8-11-23-12-9-18)21(27)10-14-24-13-2-1-3-20(24)26/h4-9,11-12H,1-3,10,13-16H2
• InChIKey: XXXXCDAZXNRMMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7084163
• LogD (pH = 7.4): 1.8163972
• Log P: 1.8180168
• 摩尔折射率: 101.4399 cm^3
• 极化性: 38.787804 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: 1.58
• LOG S: -1.94
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7