4-{4-[3-(4-fluorophenoxy)propyl]piperazine-1-carbonyl}pyrrolidin-2-one

• ChemBase编号: 496085
• 分子式: C18H24FN3O3
• 平均质量: 349.3998632
• 单一同位素质量: 349.18016986
• SMILES: C(=O)(C1CC(=O)NC1)N1CCN(CC1)CCCOc1ccc(F)cc1
• Canonical SMILES: O=C1NCC(C1)C(=O)N1CCN(CC1)CCCOc1ccc(cc1)F
• InChI: InChI=1S/C18H24FN3O3/c19-15-2-4-16(5-3-15)25-11-1-6-21-7-9-22(10-8-21)18(24)14-12-17(23)20-13-14/h2-5,14H,1,6-13H2,(H,20,23)
• InChIKey: HCVNWIYBHAYNKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-(4-fluorophenoxy)propyl]piperazine-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 4-{4-[3-(4-fluorophenoxy)propyl]piperazine-1-carbonyl}pyrrolidin-2-one
• 别名: 4-({4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl}carbonyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.488495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3415716
• LogD (pH = 7.4): -0.002298931
• Log P: 0.13328305
• 摩尔折射率: 91.6435 cm^3
• 极化性: 35.30506 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.19
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6