{4-[(4-methoxyphenyl)methyl]-1-(quinoxalin-2-yl)piperidin-4-yl}methanol

• ChemBase编号: 768609
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1c(N2CCC(Cc3ccc(cc3)OC)(CC2)CO)cnc2c1cccc2
• Canonical SMILES: OCC1(CCN(CC1)c1cnc2c(n1)cccc2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H25N3O2/c1-27-18-8-6-17(7-9-18)14-22(16-26)10-12-25(13-11-22)21-15-23-19-4-2-3-5-20(19)24-21/h2-9,15,26H,10-14,16H2,1H3
• InChIKey: VMONGKTXMCKCCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-methoxyphenyl)methyl]-1-(quinoxalin-2-yl)piperidin-4-yl}methanol
• IUPAC传统名: {4-[(4-methoxyphenyl)methyl]-1-(quinoxalin-2-yl)piperidin-4-yl}methanol
• 别名: [4-(4-methoxybenzyl)-1-quinoxalin-2-ylpiperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.094916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5780509
• LogD (pH = 7.4): 3.578931
• Log P: 3.5789423
• 摩尔折射率: 106.2921 cm^3
• 极化性: 42.02526 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.1
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5