{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}[(3-ethoxyphenyl)methyl](2-methoxyethyl)amine

• ChemBase编号: 819662
• 分子式: C27H38N2O2
• 平均质量: 422.60282
• 单一同位素质量: 422.29332847
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(Cc2cc(OCC)ccc2)CCOC)CCC1
• Canonical SMILES: COCCN(Cc1cccc(c1)OCC)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H38N2O2/c1-3-31-27-12-6-8-22(16-27)19-28(14-15-30-2)20-23-9-7-13-29(21-23)26-17-24-10-4-5-11-25(24)18-26/h4-6,8,10-12,16,23,26H,3,7,9,13-15,17-21H2,1-2H3
• InChIKey: WEVGBHZELZUWHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}[(3-ethoxyphenyl)methyl](2-methoxyethyl)amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}[(3-ethoxyphenyl)methyl](2-methoxyethyl)amine
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-(3-ethoxybenzyl)-2-methoxyethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7727222
• LogD (pH = 7.4): 1.6607832
• Log P: 4.708557
• 摩尔折射率: 129.3737 cm^3
• 极化性: 50.39134 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 4.93
• LOG S: -3.6
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7