N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(3-methylquinoxalin-2-yl)methyl]piperidin-3-amine

• ChemBase编号: 343760
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: n1c(c(nc2c1cccc2)C)CN1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2nc3ccccc3nc2C)C)ccc1OC
• InChI: InChI=1S/C26H34N4O2/c1-19-24(28-23-10-6-5-9-22(23)27-19)18-30-14-7-8-21(17-30)29(2)15-13-20-11-12-25(31-3)26(16-20)32-4/h5-6,9-12,16,21H,7-8,13-15,17-18H2,1-4H3
• InChIKey: PJIDPJBUIAFJBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(3-methylquinoxalin-2-yl)methyl]piperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(3-methylquinoxalin-2-yl)methyl]piperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(3-methyl-2-quinoxalinyl)methyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.18965793
• LogD (pH = 7.4): 1.4840257
• Log P: 3.635318
• 摩尔折射率: 127.5867 cm^3
• 极化性: 51.309155 Å^3
• 极化表面积: 50.72 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: 6
• 质子供体: 0
• Log P: 4.21
• LOG S: -2.99
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6