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

• ChemBase编号: 733445
• 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(c(cc3)OC)OC)CCC2)CC1
• Canonical SMILES: COc1cc(ccc1OC)CN1CCCC(C1)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C25H35N3O3/c1-29-23-9-5-4-8-22(23)28-15-13-27(14-16-28)21-7-6-12-26(19-21)18-20-10-11-24(30-2)25(17-20)31-3/h4-5,8-11,17,21H,6-7,12-16,18-19H2,1-3H3
• InChIKey: IEUALMVDNSCIPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl}-4-(2-methoxyphenyl)piperazine
• IUPAC传统名: 1-{1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl}-4-(2-methoxyphenyl)piperazine
• 别名: 1-[1-(3,4-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): 0.57696015
• LogD (pH = 7.4): 2.3708138
• Log P: 3.6640775
• 摩尔折射率: 125.7692 cm^3
• 极化性: 48.631863 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: 3.59
• LOG S: -2.41
• 极化表面积: 37.41 Å^2
• 可自由旋转的化学键: 4