4-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-1-methylimidazolidin-2-one

• ChemBase编号: 522159
• 分子式: C16H20FN3O3
• 平均质量: 321.3467032
• 单一同位素质量: 321.14886974
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CCC(CC1)Oc1ccc(F)cc1
• Canonical SMILES: CN1CC(NC1=O)C(=O)N1CCC(CC1)Oc1ccc(cc1)F
• InChI: InChI=1S/C16H20FN3O3/c1-19-10-14(18-16(19)22)15(21)20-8-6-13(7-9-20)23-12-4-2-11(17)3-5-12/h2-5,13-14H,6-10H2,1H3,(H,18,22)
• InChIKey: XOYKSLKOGGGYAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.132649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.26093164
• LogD (pH = 7.4): 0.26093096
• Log P: 0.26093164
• 摩尔折射率: 81.5098 cm^3
• 极化性: 31.276022 Å^3
• 极化表面积: 61.88 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: 1.45
• LOG S: -2.78
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3