[(2-fluoro-4-methoxyphenyl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine

• ChemBase编号: 559959
• 分子式: C24H33FN2O2
• 平均质量: 400.5294232
• 单一同位素质量: 400.25260653
• SMILES: c1(c(cc(cc1)OC)F)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1ccc(cc1F)OC)CC1CCN(CC1)C
• InChI: InChI=1S/C24H33FN2O2/c1-26-13-10-20(11-14-26)17-27(15-12-19-4-7-22(28-2)8-5-19)18-21-6-9-23(29-3)16-24(21)25/h4-9,16,20H,10-15,17-18H2,1-3H3
• InChIKey: VNSPDEFOLOQGHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluoro-4-methoxyphenyl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• IUPAC传统名: [(2-fluoro-4-methoxyphenyl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• 别名: (2-fluoro-4-methoxybenzyl)[2-(4-methoxyphenyl)ethyl][(1-methyl-4-piperidinyl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3530903
• LogD (pH = 7.4): 0.58774596
• Log P: 4.242543
• 摩尔折射率: 117.3802 cm^3
• 极化性: 45.26676 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.7
• LOG S: -1.94
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7