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

• ChemBase编号: 536292
• 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(Cc2ncccc2C)CC1
• Canonical SMILES: COc1ccc(c(c1CN1CCN(CC1)Cc1ncccc1C)F)F
• InChI: InChI=1S/C19H23F2N3O/c1-14-4-3-7-22-17(14)13-24-10-8-23(9-11-24)12-15-18(25-2)6-5-16(20)19(15)21/h3-7H,8-13H2,1-2H3
• InChIKey: VBSANJBJJGNZCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.749469
• LogD (pH = 7.4): 2.909931
• Log P: 2.9911888
• 摩尔折射率: 94.5215 cm^3
• 极化性: 35.99657 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -0.68
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5