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

• ChemBase编号: 536693
• 分子式: C24H36N2O3
• 平均质量: 400.55424
• 单一同位素质量: 400.27259302
• SMILES: c1(oc(cc1)C)CN1CCC(CN(Cc2cc(c(cc2)OC)COCC)C)CC1
• Canonical SMILES: CCOCc1cc(ccc1OC)CN(CC1CCN(CC1)Cc1ccc(o1)C)C
• InChI: InChI=1S/C24H36N2O3/c1-5-28-18-22-14-21(7-9-24(22)27-4)16-25(3)15-20-10-12-26(13-11-20)17-23-8-6-19(2)29-23/h6-9,14,20H,5,10-13,15-18H2,1-4H3
• InChIKey: AJWHBABHGADVOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(ethoxymethyl)-4-methoxyphenyl]methyl}(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: {[3-(ethoxymethyl)-4-methoxyphenyl]methyl}(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• 别名: 1-[3-(ethoxymethyl)-4-methoxyphenyl]-N-methyl-N-({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)methanamine

理论计算性质

JChem

• Log P: 3.4612439
• 摩尔折射率: 119.8019 cm^3
• 极化性: 46.178772 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.954471
• LogD (pH = 7.4): -0.01209103

Provided by Chembridge

• Log P: 4.34
• LOG S: -3.05
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0