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

• ChemBase编号: 560849
• 分子式: C26H37N3O3
• 平均质量: 439.59028
• 单一同位素质量: 439.28349206
• SMILES: c1(c(c(c(cc1)OC)C)OC)CN1CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C26H37N3O3/c1-20-24(30-2)12-11-21(26(20)32-4)18-27-13-7-8-22(19-27)28-14-16-29(17-15-28)23-9-5-6-10-25(23)31-3/h5-6,9-12,22H,7-8,13-19H2,1-4H3
• InChIKey: QKYJEHJWRMHQLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-3-yl}-4-(2-methoxyphenyl)piperazine
• IUPAC传统名: 1-{1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-3-yl}-4-(2-methoxyphenyl)piperazine
• 别名: 1-[1-(2,4-dimethoxy-3-methylbenzyl)-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): 1.1160952
• LogD (pH = 7.4): 2.912521
• Log P: 4.177499
• 摩尔折射率: 130.8104 cm^3
• 极化性: 50.398026 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: 4.44
• LOG S: -3.18
• 极化表面积: 37.41 Å^2
• 可自由旋转的化学键: 4