1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(pyrrolidin-3-yl)piperazine

• ChemBase编号: 649655
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: c1(c(c(c(cc1)OC)C)OC)CN1CCN(CC1)C1CCNC1
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CCN(CC1)C1CNCC1
• InChI: InChI=1S/C18H29N3O2/c1-14-17(22-2)5-4-15(18(14)23-3)13-20-8-10-21(11-9-20)16-6-7-19-12-16/h4-5,16,19H,6-13H2,1-3H3
• InChIKey: JSTVUZJSASNIGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(pyrrolidin-3-yl)piperazine
• IUPAC传统名: 1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(pyrrolidin-3-yl)piperazine
• 别名: 1-(2,4-dimethoxy-3-methylbenzyl)-4-pyrrolidin-3-ylpiperazine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5312328
• LogD (pH = 7.4): -1.7303873
• Log P: 1.5436394
• 摩尔折射率: 93.9094 cm^3
• 极化性: 36.82669 Å^3
• 极化表面积: 36.97 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -1.04
• 极化表面积: 36.97 Å^2