4-fluoro-N-({1-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 532324
• 分子式: C21H28FN3O3
• 平均质量: 389.4637232
• 单一同位素质量: 389.21146999
• SMILES: N1(C(=O)CCCN2C(=O)CCC2)CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)C(=O)CCCN1CCCC1=O
• InChI: InChI=1S/C21H28FN3O3/c22-18-9-7-17(8-10-18)21(28)23-14-16-4-1-13-25(15-16)20(27)6-3-12-24-11-2-5-19(24)26/h7-10,16H,1-6,11-15H2,(H,23,28)
• InChIKey: NYYYPWODYJSOAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-({1-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 4-fluoro-N-({1-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperidin-3-yl}methyl)benzamide
• 别名: 4-fluoro-N-({1-[4-(2-oxo-1-pyrrolidinyl)butanoyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.7629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8171911
• LogD (pH = 7.4): 0.8171918
• Log P: 0.8171918
• 摩尔折射率: 104.7409 cm^3
• 极化性: 39.61798 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 0.89
• LOG S: -3.54
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7