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

• ChemBase编号: 350093
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: n1c(c(nc2c1cccc2)C)CN1CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1nc2ccccc2nc1C)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H29N3O2/c1-18-23(26-22-10-4-3-9-21(22)25-18)15-27-12-6-11-24(16-27,17-28)14-19-7-5-8-20(13-19)29-2/h3-5,7-10,13,28H,6,11-12,14-17H2,1-2H3
• InChIKey: RDGVBTIBYVPWEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060432
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.84891206
• LogD (pH = 7.4): 2.5928447
• Log P: 3.1865873
• 摩尔折射率: 114.008 cm^3
• 极化性: 46.03699 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: -3.4
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5