1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(2,6-dimethylpyridin-4-yl)piperazine

• ChemBase编号: 655981
• 分子式: C19H23F2N3O
• 平均质量: 347.4022264
• 单一同位素质量: 347.18091881
• SMILES: c1(c(c(ccc1OC)F)F)CN1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: COc1ccc(c(c1CN1CCN(CC1)c1cc(C)nc(c1)C)F)F
• InChI: InChI=1S/C19H23F2N3O/c1-13-10-15(11-14(2)22-13)24-8-6-23(7-9-24)12-16-18(25-3)5-4-17(20)19(16)21/h4-5,10-11H,6-9,12H2,1-3H3
• InChIKey: PIDZWKAZLGGTJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(2,6-dimethylpyridin-4-yl)piperazine
• IUPAC传统名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(2,6-dimethylpyridin-4-yl)piperazine
• 别名: 1-(2,3-difluoro-6-methoxybenzyl)-4-(2,6-dimethyl-4-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.30169338
• LogD (pH = 7.4): 1.1968769
• Log P: 2.8256829
• 摩尔折射率: 95.0714 cm^3
• 极化性: 35.54537 Å^3
• 极化表面积: 28.6 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: 3
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.54
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4