[(4-fluorophenyl)methyl][(6-methoxypyridin-3-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 501235
• 分子式: C20H20FN3O
• 平均质量: 337.3907032
• 单一同位素质量: 337.1590405
• SMILES: N(Cc1cnc(cc1)OC)(Cc1ccc(F)cc1)Cc1ccncc1
• Canonical SMILES: COc1ccc(cn1)CN(Cc1ccc(cc1)F)Cc1ccncc1
• InChI: InChI=1S/C20H20FN3O/c1-25-20-7-4-18(12-23-20)15-24(14-17-8-10-22-11-9-17)13-16-2-5-19(21)6-3-16/h2-12H,13-15H2,1H3
• InChIKey: OOLMPTFFKRYDOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluorophenyl)methyl][(6-methoxypyridin-3-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: [(4-fluorophenyl)methyl][(6-methoxypyridin-3-yl)methyl](pyridin-4-ylmethyl)amine
• 别名: (4-fluorobenzyl)[(6-methoxypyridin-3-yl)methyl](pyridin-4-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7651899
• LogD (pH = 7.4): 3.2789364
• Log P: 3.5077322
• 摩尔折射率: 96.5052 cm^3
• 极化性: 36.930435 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 3.38
• LOG S: -2.24
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7