({2-[(3-fluorophenyl)methoxy]-6-methylquinolin-3-yl}methyl)[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]amine

• ChemBase编号: 849846
• 分子式: C29H31FN4O2
• 平均质量: 486.5804432
• 单一同位素质量: 486.24310447
• SMILES: n1c(c(cc2c1ccc(c2)C)CNCC(N1CCOCC1)c1cnccc1)OCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)COc1nc2ccc(cc2cc1CNCC(c1cccnc1)N1CCOCC1)C
• InChI: InChI=1S/C29H31FN4O2/c1-21-7-8-27-24(14-21)16-25(29(33-27)36-20-22-4-2-6-26(30)15-22)18-32-19-28(23-5-3-9-31-17-23)34-10-12-35-13-11-34/h2-9,14-17,28,32H,10-13,18-20H2,1H3
• InChIKey: FWIVBRBHVWUTBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[(3-fluorophenyl)methoxy]-6-methylquinolin-3-yl}methyl)[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]amine
• IUPAC传统名: ({2-[(3-fluorophenyl)methoxy]-6-methylquinolin-3-yl}methyl)[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]amine
• 别名: ({2-[(3-fluorobenzyl)oxy]-6-methyl-3-quinolinyl}methyl)[2-(4-morpholinyl)-2-(3-pyridinyl)ethyl]amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0291858
• LogD (pH = 7.4): 3.6931903
• Log P: 4.873344
• 摩尔折射率: 139.0937 cm^3
• 极化性: 55.071564 Å^3
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.54
• LOG S: -4.35
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 9