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

• ChemBase编号: 333067
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(c(c(CN2CCN(Cc3ncccc3)CC2)ccc1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C20H27N3O3/c1-24-18-8-7-16(19(25-2)20(18)26-3)14-22-10-12-23(13-11-22)15-17-6-4-5-9-21-17/h4-9H,10-15H2,1-3H3
• InChIKey: RAWUBNFCMRKKKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.38229555
• LogD (pH = 7.4): 1.7375568
• Log P: 1.877021
• 摩尔折射率: 101.9739 cm^3
• 极化性: 39.947044 Å^3
• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.98
• LOG S: -0.51
• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 4