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

• ChemBase编号: 607514
• 分子式: C20H26FN3O3
• 平均质量: 375.4371432
• 单一同位素质量: 375.19581993
• SMILES: N1(C(=O)CCN2C(=O)CCC2)CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)C(=O)CCN1CCCC1=O
• InChI: InChI=1S/C20H26FN3O3/c21-17-7-5-16(6-8-17)20(27)22-13-15-3-1-11-24(14-15)19(26)9-12-23-10-2-4-18(23)25/h5-8,15H,1-4,9-14H2,(H,22,27)
• InChIKey: NZLIMRFHDIYWDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-({1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 4-fluoro-N-({1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-3-yl}methyl)benzamide
• 别名: 4-fluoro-N-({1-[3-(2-oxo-1-pyrrolidinyl)propanoyl]-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): 0.52853006
• LogD (pH = 7.4): 0.52853054
• Log P: 0.5285306
• 摩尔折射率: 99.9859 cm^3
• 极化性: 37.787098 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.88
• LOG S: -3.17
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6