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

• ChemBase编号: 661099
• 分子式: C24H36N2O3
• 平均质量: 400.55424
• 单一同位素质量: 400.27259302
• SMILES: c1(oc(c(c1)C)C)CN(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(Cc1oc(c(c1)C)C)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C24H36N2O3/c1-19-15-23(29-20(19)2)18-26(13-14-27-3)16-21-9-11-25(12-10-21)17-22-7-5-6-8-24(22)28-4/h5-8,15,21H,9-14,16-18H2,1-4H3
• InChIKey: RIWULYQCLSHBDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4,5-dimethylfuran-2-yl)methyl](2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: [(4,5-dimethylfuran-2-yl)methyl](2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine
• 别名: N-[(4,5-dimethyl-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): -2.1778898
• LogD (pH = 7.4): 1.1291076
• Log P: 3.695105
• 摩尔折射率: 119.5709 cm^3
• 极化性: 46.10598 Å^3
• 极化表面积: 38.08 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: 5
• 质子供体: 0
• Log P: 4.59
• LOG S: -2.77
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 8