[(2-ethoxyphenyl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine

• ChemBase编号: 599101
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: c1(oc(cc1)C)CN1CCC(CN(Cc2c(OCC)cccc2)C)CC1
• Canonical SMILES: CCOc1ccccc1CN(CC1CCN(CC1)Cc1ccc(o1)C)C
• InChI: InChI=1S/C22H32N2O2/c1-4-25-22-8-6-5-7-20(22)16-23(3)15-19-11-13-24(14-12-19)17-21-10-9-18(2)26-21/h5-10,19H,4,11-17H2,1-3H3
• InChIKey: HAITZGLHVIOIBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethoxyphenyl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: [(2-ethoxyphenyl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• 别名: (2-ethoxybenzyl)methyl({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.657374
• LogD (pH = 7.4): 0.6140068
• Log P: 3.5854673
• 摩尔折射率: 108.2348 cm^3
• 极化性: 41.820724 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: 4.56
• LOG S: -2.96
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 6