2-methoxy-6-({3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 434979
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: N1(c2c(OC)cccc2)CCN(C2CN(Cc3c(c(OC)ccc3)O)CCC2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1cccc(c1O)OC
• InChI: InChI=1S/C24H33N3O3/c1-29-22-10-4-3-9-21(22)27-15-13-26(14-16-27)20-8-6-12-25(18-20)17-19-7-5-11-23(30-2)24(19)28/h3-5,7,9-11,20,28H,6,8,12-18H2,1-2H3
• InChIKey: CLIYWGMDRAFQDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-({3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 2-methoxy-6-({3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenol
• 别名: 2-methoxy-6-({3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.708894
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.11080583
• LogD (pH = 7.4): 1.6395531
• Log P: 2.7401178
• 摩尔折射率: 121.2869 cm^3
• 极化性: 46.716026 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: 3.06
• LOG S: -2.87
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 4