[(2-fluoro-5-methylphenyl)methyl](methyl)[(1-methylpiperidin-2-yl)methyl]amine

• ChemBase编号: 484759
• 分子式: C16H25FN2
• 平均质量: 264.3815032
• 单一同位素质量: 264.20017703
• SMILES: c1(CN(CC2N(C)CCCC2)C)c(ccc(c1)C)F
• Canonical SMILES: CN(Cc1cc(C)ccc1F)CC1CCCCN1C
• InChI: InChI=1S/C16H25FN2/c1-13-7-8-16(17)14(10-13)11-18(2)12-15-6-4-5-9-19(15)3/h7-8,10,15H,4-6,9,11-12H2,1-3H3
• InChIKey: BYQSJYORRSTDFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluoro-5-methylphenyl)methyl](methyl)[(1-methylpiperidin-2-yl)methyl]amine
• IUPAC传统名: [(2-fluoro-5-methylphenyl)methyl](methyl)[(1-methylpiperidin-2-yl)methyl]amine
• 别名: (2-fluoro-5-methylbenzyl)methyl[(1-methylpiperidin-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.08848578
• LogD (pH = 7.4): 1.5940481
• Log P: 3.4995437
• 摩尔折射率: 79.6896 cm^3
• 极化性: 30.641392 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.55
• LOG S: -3.15
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4