{5-fluoro-2-[4-(piperidin-1-ylmethyl)phenyl]phenyl}methanamine

• ChemBase编号: 605267
• 分子式: C19H23FN2
• 平均质量: 298.3977232
• 单一同位素质量: 298.18452697
• SMILES: c1(c(cc(cc1)F)CN)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: NCc1cc(F)ccc1c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C19H23FN2/c20-18-8-9-19(17(12-18)13-21)16-6-4-15(5-7-16)14-22-10-2-1-3-11-22/h4-9,12H,1-3,10-11,13-14,21H2
• InChIKey: OQGGDVCEJLDBDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-fluoro-2-[4-(piperidin-1-ylmethyl)phenyl]phenyl}methanamine
• IUPAC传统名: {5-fluoro-2-[4-(piperidin-1-ylmethyl)phenyl]phenyl}methanamine
• 别名: 1-[4-fluoro-4'-(piperidin-1-ylmethyl)biphenyl-2-yl]methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.682804
• LogD (pH = 7.4): -0.4271611
• Log P: 3.6807044
• 摩尔折射率: 90.5687 cm^3
• 极化性: 36.194355 Å^3
• 极化表面积: 29.26 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: 1
• Log P: 3.32
• LOG S: -3.2
• 极化表面积: 29.26 Å^2
• 可自由旋转的化学键: 4