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

• ChemBase编号: 702933
• 分子式: C17H21FN4O3
• 平均质量: 348.3720432
• 单一同位素质量: 348.15976877
• SMILES: N1C(=O)N[C@H](C1=O)CCC(=O)NC1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: O=C(NC1CCN(CC1)c1ccc(cc1)F)CC[C@@H]1NC(=O)NC1=O
• InChI: InChI=1S/C17H21FN4O3/c18-11-1-3-13(4-2-11)22-9-7-12(8-10-22)19-15(23)6-5-14-16(24)21-17(25)20-14/h1-4,12,14H,5-10H2,(H,19,23)(H2,20,21,24,25)/t14-/m0/s1
• InChIKey: RLFGCOHSPZASBJ-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.63812
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.17697218
• LogD (pH = 7.4): 0.23938778
• Log P: 0.24275479
• 摩尔折射率: 89.2153 cm^3
• 极化性: 33.674522 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: -0.29
• LOG S: -2.8
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 5