5-fluoro-2-{4-[(2,3,4-trimethoxy-6-methylphenyl)methyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 481983
• 分子式: C19H25FN4O3
• 平均质量: 376.4252032
• 单一同位素质量: 376.1910689
• SMILES: c1(c(c(c(cc1C)OC)OC)OC)CN1CCN(c2ncc(cn2)F)CC1
• Canonical SMILES: COc1c(CN2CCN(CC2)c2ncc(cn2)F)c(C)cc(c1OC)OC
• InChI: InChI=1S/C19H25FN4O3/c1-13-9-16(25-2)18(27-4)17(26-3)15(13)12-23-5-7-24(8-6-23)19-21-10-14(20)11-22-19/h9-11H,5-8,12H2,1-4H3
• InChIKey: JHQMHWMVODOFJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-{4-[(2,3,4-trimethoxy-6-methylphenyl)methyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 5-fluoro-2-{4-[(2,3,4-trimethoxy-6-methylphenyl)methyl]piperazin-1-yl}pyrimidine
• 别名: 5-fluoro-2-[4-(2,3,4-trimethoxy-6-methylbenzyl)piperazin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.4086112
• LogD (pH = 7.4): 2.5194142
• Log P: 2.5912676
• 摩尔折射率: 102.4068 cm^3
• 极化性: 38.304585 Å^3
• 极化表面积: 59.95 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: 6
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.24
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 6