[(4,5-dimethylfuran-2-yl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine

• ChemBase编号: 713686
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: c1(oc(c(c1)C)C)CN(CC1CCN(CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1oc(c(c1)C)C)C
• InChI: InChI=1S/C23H34N2O2/c1-18-15-23(27-19(18)2)17-24(3)16-21-10-13-25(14-11-21)12-9-20-5-7-22(26-4)8-6-20/h5-8,15,21H,9-14,16-17H2,1-4H3
• InChIKey: OTZKADUWPQGHRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4,5-dimethylfuran-2-yl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine
• IUPAC传统名: [(4,5-dimethylfuran-2-yl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine
• 别名: 1-(4,5-dimethyl-2-furyl)-N-({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3438315
• LogD (pH = 7.4): 0.65198845
• Log P: 4.0307417
• 摩尔折射率: 113.2824 cm^3
• 极化性: 43.509014 Å^3
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.79
• LOG S: -3.27
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 7