[(5-ethylfuran-2-yl)methyl](2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine

• ChemBase编号: 527895
• 分子式: C24H36N2O3
• 平均质量: 400.55424
• 单一同位素质量: 400.27259302
• SMILES: c1(oc(cc1)CC)CN(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(Cc1ccc(o1)CC)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C24H36N2O3/c1-4-22-9-10-23(29-22)19-26(15-16-27-2)17-20-11-13-25(14-12-20)18-21-7-5-6-8-24(21)28-3/h5-10,20H,4,11-19H2,1-3H3
• InChIKey: PJEGWOSLOMFUSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethylfuran-2-yl)methyl](2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: [(5-ethylfuran-2-yl)methyl](2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine
• 别名: N-[(5-ethyl-2-furyl)methyl]-2-methoxy-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1515188
• LogD (pH = 7.4): 1.1674428
• Log P: 3.7042062
• 摩尔折射率: 119.0537 cm^3
• 极化性: 46.184853 Å^3
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.67
• LOG S: -2.67
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 8