N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,2,3-trimethylquinoxaline-6-carboxamide

• ChemBase编号: 854750
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: C(=O)(N(CC1CCN(CCc2c(OC)cccc2)CC1)C)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)c1ccc2c(c1)nc(c(n2)C)C)C
• InChI: InChI=1S/C27H34N4O2/c1-19-20(2)29-25-17-23(9-10-24(25)28-19)27(32)30(3)18-21-11-14-31(15-12-21)16-13-22-7-5-6-8-26(22)33-4/h5-10,17,21H,11-16,18H2,1-4H3
• InChIKey: RZHJDVNOQDCTRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,2,3-trimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,2,3-trimethylquinoxaline-6-carboxamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N,2,3-trimethyl-6-quinoxalinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.09081743
• LogD (pH = 7.4): 1.7519526
• Log P: 3.202681
• 摩尔折射率: 131.6051 cm^3
• 极化性: 51.846207 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.95
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6