1-{6-[2-(aminomethyl)-4-fluorophenyl]-1,2,3,4-tetrahydroquinolin-1-yl}ethan-1-one

• ChemBase编号: 847744
• 分子式: C18H19FN2O
• 平均质量: 298.3546632
• 单一同位素质量: 298.14814146
• SMILES: N1(c2c(cc(c3c(cc(cc3)F)CN)cc2)CCC1)C(=O)C
• Canonical SMILES: NCc1cc(F)ccc1c1ccc2c(c1)CCCN2C(=O)C
• InChI: InChI=1S/C18H19FN2O/c1-12(22)21-8-2-3-14-9-13(4-7-18(14)21)17-6-5-16(19)10-15(17)11-20/h4-7,9-10H,2-3,8,11,20H2,1H3
• InChIKey: PKAVKFOQEPEYPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[2-(aminomethyl)-4-fluorophenyl]-1,2,3,4-tetrahydroquinolin-1-yl}ethan-1-one
• IUPAC传统名: 1-{6-[2-(aminomethyl)-4-fluorophenyl]-3,4-dihydro-2H-quinolin-1-yl}ethanone
• 别名: 1-[2-(1-acetyl-1,2,3,4-tetrahydroquinolin-6-yl)-5-fluorophenyl]methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.51150626
• LogD (pH = 7.4): 0.43729118
• Log P: 2.4751751
• 摩尔折射率: 85.7735 cm^3
• 极化性: 33.964752 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.8
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 2