1-(2-methoxyphenyl)-4-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]piperazine

• ChemBase编号: 662584
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: N1(CC(N2CCN(c3c(OC)cccc3)CC2)CCC1)C1CCN(CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C1CCN(CC1)C
• InChI: InChI=1S/C22H36N4O/c1-23-12-9-19(10-13-23)26-11-5-6-20(18-26)24-14-16-25(17-15-24)21-7-3-4-8-22(21)27-2/h3-4,7-8,19-20H,5-6,9-18H2,1-2H3
• InChIKey: XTJNADRCIKHDHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-4-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(2-methoxyphenyl)-4-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]piperazine
• 别名: 3-[4-(2-methoxyphenyl)-1-piperazinyl]-1'-methyl-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.2870739
• LogD (pH = 7.4): -0.5931325
• Log P: 2.281753
• 摩尔折射率: 113.6813 cm^3
• 极化性: 44.023865 Å^3
• 极化表面积: 22.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -1.06
• 极化表面积: 22.19 Å^2
• 可自由旋转的化学键: 3