ethyl({[5-(methoxymethyl)furan-2-yl]methyl})({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amine

• ChemBase编号: 704269
• 分子式: C24H36N2O2
• 平均质量: 384.55484
• 单一同位素质量: 384.2776784
• SMILES: c1(oc(cc1)COC)CN(CC1CCN(CCc2c(C)cccc2)CC1)CC
• Canonical SMILES: COCc1ccc(o1)CN(CC1CCN(CC1)CCc1ccccc1C)CC
• InChI: InChI=1S/C24H36N2O2/c1-4-25(18-23-9-10-24(28-23)19-27-3)17-21-11-14-26(15-12-21)16-13-22-8-6-5-7-20(22)2/h5-10,21H,4,11-19H2,1-3H3
• InChIKey: BJVYRGPZFSWPNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[5-(methoxymethyl)furan-2-yl]methyl})({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: ethyl({[5-(methoxymethyl)furan-2-yl]methyl})({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amine
• 别名: N-{[5-(methoxymethyl)-2-furyl]methyl}-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3540184
• LogD (pH = 7.4): 0.48039693
• Log P: 4.1414375
• 摩尔折射率: 117.8627 cm^3
• 极化性: 45.445564 Å^3
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.51
• LOG S: -3.17
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 8