1-(7-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-[methyl(piperidin-4-yl)amino]ethan-1-one

• ChemBase编号: 489552
• 分子式: C18H26FN3O
• 平均质量: 319.4169432
• 单一同位素质量: 319.20599069
• SMILES: N1(C(=O)CN(C2CCNCC2)C)C(c2c(CC1)ccc(c2)F)C
• Canonical SMILES: CN(C1CCNCC1)CC(=O)N1CCc2c(C1C)cc(cc2)F
• InChI: InChI=1S/C18H26FN3O/c1-13-17-11-15(19)4-3-14(17)7-10-22(13)18(23)12-21(2)16-5-8-20-9-6-16/h3-4,11,13,16,20H,5-10,12H2,1-2H3
• InChIKey: CGQIJQUNEXZKQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-[methyl(piperidin-4-yl)amino]ethan-1-one
• IUPAC传统名: 1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl(piperidin-4-yl)amino]ethanone
• 别名: N-[2-(7-fluoro-1-methyl-3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-N-methylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0764723
• LogD (pH = 7.4): -1.4809667
• Log P: 1.275959
• 摩尔折射率: 90.4021 cm^3
• 极化性: 34.87604 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.58
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3