(furan-3-ylmethyl)({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine

• ChemBase编号: 548736
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: c1(cocc1)CN(CC1CCN(CCc2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(Cc1ccoc1)C
• InChI: InChI=1S/C21H30N2O2/c1-22(16-19-10-14-25-17-19)15-18-7-11-23(12-8-18)13-9-20-5-3-4-6-21(20)24-2/h3-6,10,14,17-18H,7-9,11-13,15-16H2,1-2H3
• InChIKey: WURQFBDLWPWUHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-3-ylmethyl)({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine
• IUPAC传统名: (furan-3-ylmethyl)({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine
• 别名: (3-furylmethyl)({1-[2-(2-methoxyphenyl)ethyl]-4-piperidinyl}methyl)methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.8324153
• LogD (pH = 7.4): 0.31494325
• Log P: 3.397758
• 摩尔折射率: 103.214 cm^3
• 极化性: 39.97796 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: 3.85
• LOG S: -1.91
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 7