4-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-1-methylimidazolidin-2-one

• ChemBase编号: 713765
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: CN1CC(NC1=O)C(=O)N1CCC(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H22FN3O2/c1-20-11-15(19-17(20)23)16(22)21-8-6-13(7-9-21)10-12-2-4-14(18)5-3-12/h2-5,13,15H,6-11H2,1H3,(H,19,23)
• InChIKey: YZIBINPQWQGNRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-1-methylimidazolidin-2-one
• IUPAC传统名: 4-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-1-methylimidazolidin-2-one
• 别名: 4-{[4-(4-fluorobenzyl)-1-piperidinyl]carbonyl}-1-methyl-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 13.473694
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3244783
• LogD (pH = 7.4): 1.324478
• Log P: 1.3244783
• 摩尔折射率: 84.9122 cm^3
• 极化性: 32.310917 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: 2.18
• LOG S: -3.39
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3