3-(2,5-dioxoimidazolidin-4-yl)-N-[1-(2-fluorophenyl)piperidin-4-yl]propanamide

• ChemBase编号: 485880
• 分子式: C17H21FN4O3
• 平均质量: 348.3720432
• 单一同位素质量: 348.15976877
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NC1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(NC1CCN(CC1)c1ccccc1F)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C17H21FN4O3/c18-12-3-1-2-4-14(12)22-9-7-11(8-10-22)19-15(23)6-5-13-16(24)21-17(25)20-13/h1-4,11,13H,5-10H2,(H,19,23)(H2,20,21,24,25)
• InChIKey: PKXBVVWVTRKQSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[1-(2-fluorophenyl)piperidin-4-yl]propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[1-(2-fluorophenyl)piperidin-4-yl]propanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-[1-(2-fluorophenyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.637781
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.24269164
• LogD (pH = 7.4): 0.24027836
• Log P: 0.24275479
• 摩尔折射率: 89.2153 cm^3
• 极化性: 33.675755 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.01
• LOG S: -3.04
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 5