1-{3-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]phenyl}imidazolidin-2-one

• ChemBase编号: 795564
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CC=C(c3ccc(cc3)F)CC2)ccc1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C21H20FN3O2/c22-18-6-4-15(5-7-18)16-8-11-24(12-9-16)20(26)17-2-1-3-19(14-17)25-13-10-23-21(25)27/h1-8,14H,9-13H2,(H,23,27)
• InChIKey: WSYAEIXEBWPYBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl}imidazolidin-2-one
• 别名: 1-(3-{[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]carbonyl}phenyl)imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3945727
• LogD (pH = 7.4): 2.3945727
• Log P: 2.3945727
• 摩尔折射率: 102.2111 cm^3
• 极化性: 37.8585 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.92
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3