1-{1-[(3,5-dimethoxyphenyl)methyl]piperidin-3-yl}-4-(2-methoxyphenyl)piperazine

• ChemBase编号: 633981
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: N1(c2c(OC)cccc2)CCN(C2CN(Cc3cc(cc(c3)OC)OC)CCC2)CC1
• Canonical SMILES: COc1cc(cc(c1)OC)CN1CCCC(C1)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C25H35N3O3/c1-29-22-15-20(16-23(17-22)30-2)18-26-10-6-7-21(19-26)27-11-13-28(14-12-27)24-8-4-5-9-25(24)31-3/h4-5,8-9,15-17,21H,6-7,10-14,18-19H2,1-3H3
• InChIKey: LRVCLHASEWZTEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3,5-dimethoxyphenyl)methyl]piperidin-3-yl}-4-(2-methoxyphenyl)piperazine
• IUPAC传统名: 1-{1-[(3,5-dimethoxyphenyl)methyl]piperidin-3-yl}-4-(2-methoxyphenyl)piperazine
• 别名: 1-[1-(3,5-dimethoxybenzyl)-3-piperidinyl]-4-(2-methoxyphenyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5962447
• LogD (pH = 7.4): 2.3939142
• Log P: 3.6640775
• 摩尔折射率: 125.7692 cm^3
• 极化性: 48.630363 Å^3
• 极化表面积: 37.41 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: 3.94
• LOG S: -2.51
• 极化表面积: 37.41 Å^2
• 可自由旋转的化学键: 4