3-({[(3-fluorophenyl)methyl]amino}methyl)-N,N,7-trimethylquinolin-2-amine

• ChemBase编号: 459531
• 分子式: C20H22FN3
• 平均质量: 323.4071832
• 单一同位素质量: 323.17977594
• SMILES: n1c(c(cc2c1cc(cc2)C)CNCc1cc(F)ccc1)N(C)C
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CNCc1cccc(c1)F)N(C)C
• InChI: InChI=1S/C20H22FN3/c1-14-7-8-16-11-17(20(24(2)3)23-19(16)9-14)13-22-12-15-5-4-6-18(21)10-15/h4-11,22H,12-13H2,1-3H3
• InChIKey: AJLPRVLLTNGXPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(3-fluorophenyl)methyl]amino}methyl)-N,N,7-trimethylquinolin-2-amine
• IUPAC传统名: 3-({[(3-fluorophenyl)methyl]amino}methyl)-N,N,7-trimethylquinolin-2-amine
• 别名: 3-{[(3-fluorobenzyl)amino]methyl}-N,N,7-trimethyl-2-quinolinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0642428
• LogD (pH = 7.4): 3.8098388
• Log P: 4.772347
• 摩尔折射率: 97.8396 cm^3
• 极化性: 38.006035 Å^3
• 极化表面积: 28.16 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: 2
• 质子供体: 1
• Log P: 4.31
• LOG S: -4.93
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 4