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

• ChemBase编号: 531033
• 分子式: C24H36N2O4
• 平均质量: 416.55364
• 单一同位素质量: 416.26750764
• SMILES: c1(oc(cc1)COC)CN(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(Cc1ccc(o1)COC)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C24H36N2O4/c1-27-15-14-26(18-22-8-9-23(30-22)19-28-2)16-20-10-12-25(13-11-20)17-21-6-4-5-7-24(21)29-3/h4-9,20H,10-19H2,1-3H3
• InChIKey: FMCPURNUCXZLBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9863632
• LogD (pH = 7.4): 0.3814595
• Log P: 2.7779002
• 摩尔折射率: 120.8246 cm^3
• 极化性: 46.9422 Å^3
• 极化表面积: 47.31 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.42
• LOG S: -1.66
• 极化表面积: 47.31 Å^2
• 可自由旋转的化学键: 9