3-[(2-fluorophenyl)formamido]-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 509658
• 分子式: C19H28FN3O3
• 平均质量: 365.4423232
• 单一同位素质量: 365.21146999
• SMILES: c1(C(=O)NCCC(=O)N(C2CCN(CC2)C)CCOC)c(F)cccc1
• Canonical SMILES: COCCN(C(=O)CCNC(=O)c1ccccc1F)C1CCN(CC1)C
• InChI: InChI=1S/C19H28FN3O3/c1-22-11-8-15(9-12-22)23(13-14-26-2)18(24)7-10-21-19(25)16-5-3-4-6-17(16)20/h3-6,15H,7-14H2,1-2H3,(H,21,25)
• InChIKey: WDLDGVCWXWHCMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)propanamide
• 别名: 2-fluoro-N-{3-[(2-methoxyethyl)(1-methylpiperidin-4-yl)amino]-3-oxopropyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.259931
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3198128
• LogD (pH = 7.4): -0.5628085
• Log P: 0.5255003
• 摩尔折射率: 99.1437 cm^3
• 极化性: 37.659126 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.64
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8