4-{4-[(2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl}-2,6-dimethoxypyrimidine

• ChemBase编号: 539671
• 分子式: C18H23FN4O3
• 平均质量: 362.3986232
• 单一同位素质量: 362.17541884
• SMILES: n1c(N2CCN(Cc3c(c(OC)ccc3)F)CC2)cc(nc1OC)OC
• Canonical SMILES: COc1nc(OC)nc(c1)N1CCN(CC1)Cc1cccc(c1F)OC
• InChI: InChI=1S/C18H23FN4O3/c1-24-14-6-4-5-13(17(14)19)12-22-7-9-23(10-8-22)15-11-16(25-2)21-18(20-15)26-3/h4-6,11H,7-10,12H2,1-3H3
• InChIKey: RMDUXKYSFCMILE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl}-2,6-dimethoxypyrimidine
• IUPAC传统名: 4-{4-[(2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl}-2,6-dimethoxypyrimidine
• 别名: 4-[4-(2-fluoro-3-methoxybenzyl)piperazin-1-yl]-2,6-dimethoxypyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.399863
• LogD (pH = 7.4): 3.2332885
• Log P: 3.2667613
• 摩尔折射率: 97.9926 cm^3
• 极化性: 36.547768 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: 3.48
• LOG S: -3.81
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 6