N-{2-[(4-fluorophenyl)formamido]ethyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 629863
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: N1(C(C(=O)NCCNC(=O)c2ccc(cc2)F)c2cnccc2)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCNC(=O)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C20H23FN4O2/c21-17-7-5-15(6-8-17)19(26)23-10-11-24-20(27)18(25-12-1-2-13-25)16-4-3-9-22-14-16/h3-9,14,18H,1-2,10-13H2,(H,23,26)(H,24,27)
• InChIKey: ORTFKSIMNRPKJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-fluorophenyl)formamido]ethyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{2-[(4-fluorophenyl)formamido]ethyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: 4-fluoro-N-(2-{[3-pyridinyl(1-pyrrolidinyl)acetyl]amino}ethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.191691
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.53919894
• LogD (pH = 7.4): 0.98828304
• Log P: 1.2281798
• 摩尔折射率: 100.8141 cm^3
• 极化性: 38.269123 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -2.11
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7