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

• ChemBase编号: 669052
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: N1(C2CN(Cc3cc(cc(c3)OC)OC)CCC2)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C25H35N3O3/c1-29-23-8-6-21(7-9-23)27-11-13-28(14-12-27)22-5-4-10-26(19-22)18-20-15-24(30-2)17-25(16-20)31-3/h6-9,15-17,22H,4-5,10-14,18-19H2,1-3H3
• InChIKey: YUOHWRYUYUIOBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.51218957
• LogD (pH = 7.4): 2.293254
• Log P: 3.6640775
• 摩尔折射率: 125.7692 cm^3
• 极化性: 48.628178 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: 3.8
• LOG S: -2.44
• 极化表面积: 37.41 Å^2
• 可自由旋转的化学键: 4