1-{4-[2-(3-fluorophenyl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase编号: 524602
• 分子式: C21H20FN3O3
• 平均质量: 381.4002032
• 单一同位素质量: 381.14886974
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2C(c3cc(F)ccc3)CCCC2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CCCCC1c1cccc(c1)F
• InChI: InChI=1S/C21H20FN3O3/c22-16-5-3-4-15(12-16)18-6-1-2-11-24(18)20(27)14-7-9-17(10-8-14)25-13-19(26)23-21(25)28/h3-5,7-10,12,18H,1-2,6,11,13H2,(H,23,26,28)
• InChIKey: AKTRFUGPDUXXQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(3-fluorophenyl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{4-[2-(3-fluorophenyl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• 别名: 1-(4-{[2-(3-fluorophenyl)-1-piperidinyl]carbonyl}phenyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.064492
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5065975
• LogD (pH = 7.4): 2.4975188
• Log P: 2.5067148
• 摩尔折射率: 101.2334 cm^3
• 极化性: 38.139732 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.21
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3