2-fluoro-N-(3-oxo-3-{2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}propyl)benzamide

• ChemBase编号: 680857
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: N1(C(=O)CCNC(=O)c2c(F)cccc2)C(CCN2CCCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCCC1)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C21H30FN3O2/c22-19-9-2-1-8-18(19)21(27)23-12-10-20(26)25-15-4-3-7-17(25)11-16-24-13-5-6-14-24/h1-2,8-9,17H,3-7,10-16H2,(H,23,27)
• InChIKey: YEVWBKIRTKAKAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-(3-oxo-3-{2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}propyl)benzamide
• IUPAC传统名: 2-fluoro-N-(3-oxo-3-{2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}propyl)benzamide
• 别名: 2-fluoro-N-{3-oxo-3-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]propyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.259984
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4163078
• LogD (pH = 7.4): -0.05401831
• Log P: 1.9402046
• 摩尔折射率: 104.8868 cm^3
• 极化性: 39.89063 Å^3
• 极化表面积: 52.65 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: 2.72
• LOG S: -4.26
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7