methyl({[2-(morpholin-4-yl)quinolin-3-yl]methyl})[2-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 825468
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(c(cc2c(n1)cccc2)CN(CCc1ncccc1)C)N1CCOCC1
• Canonical SMILES: CN(Cc1cc2ccccc2nc1N1CCOCC1)CCc1ccccn1
• InChI: InChI=1S/C22H26N4O/c1-25(11-9-20-7-4-5-10-23-20)17-19-16-18-6-2-3-8-21(18)24-22(19)26-12-14-27-15-13-26/h2-8,10,16H,9,11-15,17H2,1H3
• InChIKey: CXZHEBLEANNMOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(morpholin-4-yl)quinolin-3-yl]methyl})[2-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: methyl({[2-(morpholin-4-yl)quinolin-3-yl]methyl})[2-(pyridin-2-yl)ethyl]amine
• 别名: N-methyl-N-[(2-morpholin-4-ylquinolin-3-yl)methyl]-2-pyridin-2-ylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.63593143
• LogD (pH = 7.4): 2.4192808
• Log P: 3.3815835
• 摩尔折射率: 108.9715 cm^3
• 极化性: 42.95998 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.02
• LOG S: -0.41
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6