N-[(4-fluorophenyl)methyl]-4-(2-oxopyrrolidin-1-yl)-N-(pyridin-4-ylmethyl)butanamide

• ChemBase编号: 673856
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: N(C(=O)CCCN1C(=O)CCC1)(Cc1ccc(F)cc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)CCCN1CCCC1=O)Cc1ccncc1
• InChI: InChI=1S/C21H24FN3O2/c22-19-7-5-17(6-8-19)15-25(16-18-9-11-23-12-10-18)21(27)4-2-14-24-13-1-3-20(24)26/h5-12H,1-4,13-16H2
• InChIKey: RBWXTZKSAIKJBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5525088
• LogD (pH = 7.4): 1.6604897
• Log P: 1.6621093
• 摩尔折射率: 101.5939 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.23
• LOG S: -1.64
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8