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

• ChemBase编号: 562734
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: N1(C2CN(Cc3c(ccc(c3)OC)OC)CCC2)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C25H35N3O3/c1-29-23-8-6-21(7-9-23)27-13-15-28(16-14-27)22-5-4-12-26(19-22)18-20-17-24(30-2)10-11-25(20)31-3/h6-11,17,22H,4-5,12-16,18-19H2,1-3H3
• InChIKey: JOPFWJSPZRWPMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2,5-dimethoxyphenyl)methyl]piperidin-3-yl}-4-(4-methoxyphenyl)piperazine
• IUPAC传统名: 1-{1-[(2,5-dimethoxyphenyl)methyl]piperidin-3-yl}-4-(4-methoxyphenyl)piperazine
• 别名: 1-[1-(2,5-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): 0.60606724
• LogD (pH = 7.4): 2.4002805
• Log P: 3.6640775
• 摩尔折射率: 125.7692 cm^3
• 极化性: 48.627438 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: -2.36
• 极化表面积: 37.41 Å^2
• 可自由旋转的化学键: 4