1-[(4-fluorophenyl)methyl]-3-hydroxy-3-({[2-(2-oxoimidazolidin-1-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase编号: 640858
• 分子式: C18H25FN4O3
• 平均质量: 364.4145032
• 单一同位素质量: 364.1910689
• SMILES: C1(=O)N(Cc2ccc(F)cc2)CCCC1(O)CNCCN1C(=O)NCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CNCCN1CCNC1=O
• InChI: InChI=1S/C18H25FN4O3/c19-15-4-2-14(3-5-15)12-23-9-1-6-18(26,16(23)24)13-20-7-10-22-11-8-21-17(22)25/h2-5,20,26H,1,6-13H2,(H,21,25)
• InChIKey: CBGHLQYATWIWOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-({[2-(2-oxoimidazolidin-1-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-({[2-(2-oxoimidazolidin-1-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 1-(4-fluorobenzyl)-3-hydroxy-3-({[2-(2-oxoimidazolidin-1-yl)ethyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.430205
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.0983672
• LogD (pH = 7.4): -1.4531072
• Log P: -0.23955648
• 摩尔折射率: 94.6606 cm^3
• 极化性: 36.403072 Å^3
• 极化表面积: 84.91 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: 3
• Log P: 0.0
• LOG S: -3.17
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 7