4-({4-[4-(2-fluorophenyl)piperazine-1-carbonyl]furan-2-yl}methyl)morpholine

• ChemBase编号: 420925
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: c1(C(=O)N2CCN(c3c(F)cccc3)CC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C20H24FN3O3/c21-18-3-1-2-4-19(18)23-5-7-24(8-6-23)20(25)16-13-17(27-15-16)14-22-9-11-26-12-10-22/h1-4,13,15H,5-12,14H2
• InChIKey: OWSQNGLAGPDHEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[4-(2-fluorophenyl)piperazine-1-carbonyl]furan-2-yl}methyl)morpholine
• IUPAC传统名: 4-({4-[4-(2-fluorophenyl)piperazine-1-carbonyl]furan-2-yl}methyl)morpholine
• 别名: 4-[(4-{[4-(2-fluorophenyl)piperazin-1-yl]carbonyl}-2-furyl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6053913
• LogD (pH = 7.4): 1.929145
• Log P: 1.9353229
• 摩尔折射率: 101.7029 cm^3
• 极化性: 37.806187 Å^3
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.57
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 4