[(3-fluoro-2-methylphenyl)methyl](methyl)[4-(morpholin-4-yl)butyl]amine

• ChemBase编号: 716764
• 分子式: C17H27FN2O
• 平均质量: 294.4074832
• 单一同位素质量: 294.21074171
• SMILES: c1(c(c(F)ccc1)C)CN(CCCCN1CCOCC1)C
• Canonical SMILES: CN(Cc1cccc(c1C)F)CCCCN1CCOCC1
• InChI: InChI=1S/C17H27FN2O/c1-15-16(6-5-7-17(15)18)14-19(2)8-3-4-9-20-10-12-21-13-11-20/h5-7H,3-4,8-14H2,1-2H3
• InChIKey: HQIWLRDTGHXDDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-fluoro-2-methylphenyl)methyl](methyl)[4-(morpholin-4-yl)butyl]amine
• IUPAC传统名: [(3-fluoro-2-methylphenyl)methyl](methyl)[4-(morpholin-4-yl)butyl]amine
• 别名: (3-fluoro-2-methylbenzyl)methyl(4-morpholin-4-ylbutyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4105337
• LogD (pH = 7.4): 0.7509276
• Log P: 2.9482324
• 摩尔折射率: 86.4619 cm^3
• 极化性: 33.1713 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -2.71
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7