N-[(4-fluorophenyl)methyl]-3-[1-(2-oxoimidazolidine-4-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 418500
• 分子式: C19H25FN4O3
• 平均质量: 376.4252032
• 单一同位素质量: 376.1910689
• SMILES: C1(C(=O)N2CCC(CC2)CCC(=O)NCc2ccc(F)cc2)NC(=O)NC1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)C1CNC(=O)N1
• InChI: InChI=1S/C19H25FN4O3/c20-15-4-1-14(2-5-15)11-21-17(25)6-3-13-7-9-24(10-8-13)18(26)16-12-22-19(27)23-16/h1-2,4-5,13,16H,3,6-12H2,(H,21,25)(H2,22,23,27)
• InChIKey: NAKWKNKARJSWSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-[1-(2-oxoimidazolidine-4-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-[1-(2-oxoimidazolidine-4-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(4-fluorobenzyl)-3-{1-[(2-oxoimidazolidin-4-yl)carbonyl]piperidin-4-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.348533
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.23253165
• LogD (pH = 7.4): 0.23253131
• Log P: 0.23253174
• 摩尔折射率: 97.5184 cm^3
• 极化性: 37.320404 Å^3
• 极化表面积: 90.54 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: -0.14
• LOG S: -3.13
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 6