N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)quinoxaline-6-carboxamide

• ChemBase编号: 420559
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: N(C(=O)c1cc2nccnc2cc1)(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1ccc2c(c1)nccn2)CC(C)C
• InChI: InChI=1S/C27H34N4O2/c1-20(2)17-31(27(32)22-8-9-24-25(16-22)29-13-12-28-24)18-21-10-14-30(15-11-21)19-23-6-4-5-7-26(23)33-3/h4-9,12-13,16,20-21H,10-11,14-15,17-19H2,1-3H3
• InChIKey: OKSJVKGFQNVXGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)quinoxaline-6-carboxamide
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)quinoxaline-6-carboxamide
• 别名: N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-6-quinoxalinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1018608
• LogD (pH = 7.4): 2.8666291
• Log P: 3.8955827
• 摩尔折射率: 131.4113 cm^3
• 极化性: 52.08223 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.89
• LOG S: -4.04
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6