3-methoxy-2-({3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 632901
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: c1(CN2CC(N3CCN(c4c(OC)cccc4)CC3)CCC2)c(O)cccc1OC
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1c(O)cccc1OC
• InChI: InChI=1S/C24H33N3O3/c1-29-23-11-5-9-22(28)20(23)18-25-12-6-7-19(17-25)26-13-15-27(16-14-26)21-8-3-4-10-24(21)30-2/h3-5,8-11,19,28H,6-7,12-18H2,1-2H3
• InChIKey: CJOVYWGSNPCKQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.268687
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.20835198
• LogD (pH = 7.4): 1.8058382
• Log P: 2.5710492
• 摩尔折射率: 121.2869 cm^3
• 极化性: 46.71475 Å^3
• 极化表面积: 48.41 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: 5
• 质子供体: 1
• Log P: 3.31
• LOG S: -2.9
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 4