ethyl({[5-(methoxymethyl)furan-2-yl]methyl})({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)amine

• ChemBase编号: 462224
• 分子式: C24H36N2O3
• 平均质量: 400.55424
• 单一同位素质量: 400.27259302
• SMILES: c1(oc(cc1)COC)CN(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: COCc1ccc(o1)CN(CC1CCCN(C1)CCc1cccc(c1)OC)CC
• InChI: InChI=1S/C24H36N2O3/c1-4-25(18-23-10-11-24(29-23)19-27-2)16-21-8-6-13-26(17-21)14-12-20-7-5-9-22(15-20)28-3/h5,7,9-11,15,21H,4,6,8,12-14,16-19H2,1-3H3
• InChIKey: UWMUJBJTRBEKHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[5-(methoxymethyl)furan-2-yl]methyl})({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)amine
• IUPAC传统名: ethyl({[5-(methoxymethyl)furan-2-yl]methyl})({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)amine
• 别名: N-{[5-(methoxymethyl)-2-furyl]methyl}-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7383665
• LogD (pH = 7.4): 1.0491809
• Log P: 3.5119016
• 摩尔折射率: 119.1859 cm^3
• 极化性: 46.182095 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: 3.98
• LOG S: -2.25
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 8