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

• ChemBase编号: 449765
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(cc2)OC)CC1)C)c1cc2nccnc2cc1
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1ccc2c(c1)nccn2)C
• InChI: InChI=1S/C25H30N4O2/c1-28(25(30)21-5-8-23-24(17-21)27-13-12-26-23)18-20-10-15-29(16-11-20)14-9-19-3-6-22(31-2)7-4-19/h3-8,12-13,17,20H,9-11,14-16,18H2,1-2H3
• InChIKey: WDVXCQYCZYNOEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.29396638
• LogD (pH = 7.4): 1.2661468
• Log P: 2.9399407
• 摩尔折射率: 122.4221 cm^3
• 极化性: 48.315205 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: 2.74
• LOG S: -3.66
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6