4-fluoro-N-(2-{[3-(piperidin-3-yl)phenyl]formamido}ethyl)benzamide

• ChemBase编号: 719324
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: C(=O)(c1cc(C2CNCCC2)ccc1)NCCNC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCNC(=O)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C21H24FN3O2/c22-19-8-6-15(7-9-19)20(26)24-11-12-25-21(27)17-4-1-3-16(13-17)18-5-2-10-23-14-18/h1,3-4,6-9,13,18,23H,2,5,10-12,14H2,(H,24,26)(H,25,27)
• InChIKey: NPUHFRWVQLZUIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-(2-{[3-(piperidin-3-yl)phenyl]formamido}ethyl)benzamide
• IUPAC传统名: 4-fluoro-N-(2-{[3-(piperidin-3-yl)phenyl]formamido}ethyl)benzamide
• 别名: N-{2-[(4-fluorobenzoyl)amino]ethyl}-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 14.554782
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.9668315
• LogD (pH = 7.4): -0.22465058
• Log P: 2.24932
• 摩尔折射率: 103.6576 cm^3
• 极化性: 38.859844 Å^3
• 极化表面积: 70.23 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: 3
• Log P: 2.87
• LOG S: -4.34
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 6