4-{4-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl}-2,5-dimethylpyrimidine

• ChemBase编号: 365172
• 分子式: C18H22ClFN4O
• 平均质量: 364.8448832
• 单一同位素质量: 364.14661724
• SMILES: c1(nc(ncc1C)C)N1CCN(Cc2cc(c(c(c2)F)OC)Cl)CC1
• Canonical SMILES: COc1c(F)cc(cc1Cl)CN1CCN(CC1)c1nc(C)ncc1C
• InChI: InChI=1S/C18H22ClFN4O/c1-12-10-21-13(2)22-18(12)24-6-4-23(5-7-24)11-14-8-15(19)17(25-3)16(20)9-14/h8-10H,4-7,11H2,1-3H3
• InChIKey: MMASSYTURAHPDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl}-2,5-dimethylpyrimidine
• IUPAC传统名: 4-{4-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl}-2,5-dimethylpyrimidine
• 别名: 4-[4-(3-chloro-5-fluoro-4-methoxybenzyl)piperazin-1-yl]-2,5-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7256837
• LogD (pH = 7.4): 3.9145846
• Log P: 3.9515665
• 摩尔折射率: 99.2771 cm^3
• 极化性: 36.904568 Å^3
• 极化表面积: 41.49 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: 3.13
• LOG S: -3.53
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4