1-methyl-N-[(3-methylquinoxalin-2-yl)methyl]-N-(pyridin-4-ylmethyl)piperidin-4-amine

• ChemBase编号: 499279
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: c1(nc2c(nc1C)cccc2)CN(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1nc2ccccc2nc1C)Cc1ccncc1
• InChI: InChI=1S/C22H27N5/c1-17-22(25-21-6-4-3-5-20(21)24-17)16-27(15-18-7-11-23-12-8-18)19-9-13-26(2)14-10-19/h3-8,11-12,19H,9-10,13-16H2,1-2H3
• InChIKey: SKZGDIGNHZEASZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7538867
• LogD (pH = 7.4): 0.32526076
• Log P: 1.986924
• 摩尔折射率: 107.9692 cm^3
• 极化性: 43.63758 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.49
• LOG S: -1.65
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5