[(3-chloro-5-fluorophenyl)methyl](methyl)[4-(morpholin-4-yl)butyl]amine

• ChemBase编号: 832376
• 分子式: C16H24ClFN2O
• 平均质量: 314.8259632
• 单一同位素质量: 314.1561193
• SMILES: c1(cc(cc(c1)Cl)F)CN(CCCCN1CCOCC1)C
• Canonical SMILES: CN(Cc1cc(F)cc(c1)Cl)CCCCN1CCOCC1
• InChI: InChI=1S/C16H24ClFN2O/c1-19(13-14-10-15(17)12-16(18)11-14)4-2-3-5-20-6-8-21-9-7-20/h10-12H,2-9,13H2,1H3
• InChIKey: DHXASKYOKKQVBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloro-5-fluorophenyl)methyl](methyl)[4-(morpholin-4-yl)butyl]amine
• IUPAC传统名: [(3-chloro-5-fluorophenyl)methyl](methyl)[4-(morpholin-4-yl)butyl]amine
• 别名: (3-chloro-5-fluorobenzyl)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): -2.1326096
• LogD (pH = 7.4): 1.2043879
• Log P: 3.0388558
• 摩尔折射率: 86.2255 cm^3
• 极化性: 33.28651 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: 2.46
• LOG S: -2.59
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7