2-{4-[(3-chloro-4,5-dimethoxyphenyl)methyl]piperazin-1-yl}-5-fluoropyrimidine

• ChemBase编号: 524402
• 分子式: C17H20ClFN4O2
• 平均质量: 366.8177032
• 单一同位素质量: 366.1258818
• SMILES: c1(N2CCN(Cc3cc(c(c(c3)OC)OC)Cl)CC2)ncc(cn1)F
• Canonical SMILES: COc1c(Cl)cc(cc1OC)CN1CCN(CC1)c1ncc(cn1)F
• InChI: InChI=1S/C17H20ClFN4O2/c1-24-15-8-12(7-14(18)16(15)25-2)11-22-3-5-23(6-4-22)17-20-9-13(19)10-21-17/h7-10H,3-6,11H2,1-2H3
• InChIKey: PDERCHIDPQZHAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-chloro-4,5-dimethoxyphenyl)methyl]piperazin-1-yl}-5-fluoropyrimidine
• IUPAC传统名: 2-{4-[(3-chloro-4,5-dimethoxyphenyl)methyl]piperazin-1-yl}-5-fluoropyrimidine
• 别名: 2-[4-(3-chloro-4,5-dimethoxybenzyl)piperazin-1-yl]-5-fluoropyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1276436
• LogD (pH = 7.4): 2.8174105
• Log P: 2.8395622
• 摩尔折射率: 95.7072 cm^3
• 极化性: 35.94203 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.57
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 5