4-[(2,3-difluoro-4-methylphenyl)methyl]-2-(pyridin-3-yl)morpholine

• ChemBase编号: 437606
• 分子式: C17H18F2N2O
• 平均质量: 304.3344264
• 单一同位素质量: 304.13871965
• SMILES: c1(c(c(c(cc1)C)F)F)CN1CC(c2cnccc2)OCC1
• Canonical SMILES: Cc1ccc(c(c1F)F)CN1CCOC(C1)c1cccnc1
• InChI: InChI=1S/C17H18F2N2O/c1-12-4-5-14(17(19)16(12)18)10-21-7-8-22-15(11-21)13-3-2-6-20-9-13/h2-6,9,15H,7-8,10-11H2,1H3
• InChIKey: LLHNFYLNDFLQEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-difluoro-4-methylphenyl)methyl]-2-(pyridin-3-yl)morpholine
• IUPAC传统名: 4-[(2,3-difluoro-4-methylphenyl)methyl]-2-(pyridin-3-yl)morpholine
• 别名: 4-(2,3-difluoro-4-methylbenzyl)-2-pyridin-3-ylmorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6921606
• LogD (pH = 7.4): 3.054301
• Log P: 3.0615351
• 摩尔折射率: 81.2751 cm^3
• 极化性: 30.812777 Å^3
• 极化表面积: 25.36 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: 0
• Log P: 2.15
• LOG S: -0.95
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3