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

• ChemBase编号: 651699
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: N1(c2c(OC)cccc2)CCN(C2CN(Cc3cc(OC)ccc3)CCC2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C24H33N3O2/c1-28-22-9-5-7-20(17-22)18-25-12-6-8-21(19-25)26-13-15-27(16-14-26)23-10-3-4-11-24(23)29-2/h3-5,7,9-11,17,21H,6,8,12-16,18-19H2,1-2H3
• InChIKey: MIPDTBLYRUMMQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5781004
• LogD (pH = 7.4): 2.305319
• Log P: 3.821749
• 摩尔折射率: 119.306 cm^3
• 极化性: 46.12655 Å^3
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.85
• LOG S: -2.51
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 4