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

• ChemBase编号: 863953
• 分子式: C21H28FN3O3
• 平均质量: 389.4637232
• 单一同位素质量: 389.21146999
• SMILES: N1(C(=O)CCN2C(=O)CCCC2)CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)C(=O)CCN1CCCCC1=O
• InChI: InChI=1S/C21H28FN3O3/c22-18-8-6-17(7-9-18)21(28)23-14-16-4-3-12-25(15-16)20(27)10-13-24-11-2-1-5-19(24)26/h6-9,16H,1-5,10-15H2,(H,23,28)
• InChIKey: VZTRESMLRVFJLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-({1-[3-(2-oxopiperidin-1-yl)propanoyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 4-fluoro-N-({1-[3-(2-oxopiperidin-1-yl)propanoyl]piperidin-3-yl}methyl)benzamide
• 别名: 4-fluoro-N-({1-[3-(2-oxo-1-piperidinyl)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): 0.9730987
• LogD (pH = 7.4): 0.97309923
• Log P: 0.97309923
• 摩尔折射率: 104.5869 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.66
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6