1-(2-{2-[(3-methoxypyrrolidin-1-yl)methyl]phenoxy}ethyl)-4-methylpiperazine

• ChemBase编号: 548393
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: N1(Cc2c(OCCN3CCN(CC3)C)cccc2)CC(CC1)OC
• Canonical SMILES: COC1CCN(C1)Cc1ccccc1OCCN1CCN(CC1)C
• InChI: InChI=1S/C19H31N3O2/c1-20-9-11-21(12-10-20)13-14-24-19-6-4-3-5-17(19)15-22-8-7-18(16-22)23-2/h3-6,18H,7-16H2,1-2H3
• InChIKey: VXSSBPXDDPOCTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-[(3-methoxypyrrolidin-1-yl)methyl]phenoxy}ethyl)-4-methylpiperazine
• IUPAC传统名: 1-(2-{2-[(3-methoxypyrrolidin-1-yl)methyl]phenoxy}ethyl)-4-methylpiperazine
• 别名: 1-(2-{2-[(3-methoxypyrrolidin-1-yl)methyl]phenoxy}ethyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.8166473
• LogD (pH = 7.4): -0.2692798
• Log P: 1.5239618
• 摩尔折射率: 98.7432 cm^3
• 极化性: 38.763554 Å^3
• 极化表面积: 28.18 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: 5
• 质子供体: 0
• Log P: 0.3
• LOG S: -0.88
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 7