1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-2-[methyl(pyridin-2-ylmethyl)amino]ethan-1-one

• ChemBase编号: 475176
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: N1(C(=O)CN(Cc2ncccc2)C)CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: CN(CC(=O)N1CCOC(C1)Cc1cccc(c1)F)Cc1ccccn1
• InChI: InChI=1S/C20H24FN3O2/c1-23(13-18-7-2-3-8-22-18)15-20(25)24-9-10-26-19(14-24)12-16-5-4-6-17(21)11-16/h2-8,11,19H,9-10,12-15H2,1H3
• InChIKey: ARHPPWVPXTXBID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-2-[methyl(pyridin-2-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
• 别名: 2-[2-(3-fluorobenzyl)-4-morpholinyl]-N-methyl-2-oxo-N-(2-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.345541
• LogD (pH = 7.4): 1.8802658
• Log P: 1.8939377
• 摩尔折射率: 97.9505 cm^3
• 极化性: 37.95221 Å^3
• 极化表面积: 45.67 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: 2.46
• LOG S: -2.11
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6