1-[(2,3-dimethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine

• ChemBase编号: 545927
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c(c(OC)ccc1)OC)CN1CCN(Cc2ncccc2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C19H25N3O2/c1-23-18-8-5-6-16(19(18)24-2)14-21-10-12-22(13-11-21)15-17-7-3-4-9-20-17/h3-9H,10-15H2,1-2H3
• InChIKey: CPSFYFBGSZGVDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine
• IUPAC传统名: 1-[(2,3-dimethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine
• 别名: 1-(2,3-dimethoxybenzyl)-4-(2-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.35775763
• LogD (pH = 7.4): 1.8350555
• Log P: 2.0346923
• 摩尔折射率: 95.5107 cm^3
• 极化性: 37.43481 Å^3
• 极化表面积: 37.83 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: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -0.68
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 4