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

• ChemBase编号: 626096
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: n1c(c(nc2c1cccc2)C)CN1CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1nc2ccccc2nc1C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C24H29N3O2/c1-18-23(26-22-6-4-3-5-21(22)25-18)16-27-13-11-24(17-28,12-14-27)15-19-7-9-20(29-2)10-8-19/h3-10,28H,11-17H2,1-2H3
• InChIKey: PFNVHKBBOHGDTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6934715
• LogD (pH = 7.4): 2.4373121
• Log P: 3.0306797
• 摩尔折射率: 114.162 cm^3
• 极化性: 46.036396 Å^3
• 极化表面积: 58.48 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: 3.15
• LOG S: -3.46
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5