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

• ChemBase编号: 781727
• 分子式: C26H36N2O
• 平均质量: 392.57684
• 单一同位素质量: 392.28276378
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(CCc2ccccc2)CCOC)CCC1
• Canonical SMILES: COCCN(CC1CCCN(C1)C1Cc2c(C1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C26H36N2O/c1-29-17-16-27(15-13-22-8-3-2-4-9-22)20-23-10-7-14-28(21-23)26-18-24-11-5-6-12-25(24)19-26/h2-6,8-9,11-12,23,26H,7,10,13-21H2,1H3
• InChIKey: DJTUYQGHBQFPFG-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}(2-methoxyethyl)(2-phenylethyl)amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)(2-phenylethyl)amine
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-2-methoxy-N-(2-phenylethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.041136
• LogD (pH = 7.4): 1.428734
• Log P: 4.798082
• 摩尔折射率: 122.9169 cm^3
• 极化性: 47.828827 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.72
• LOG S: -3.82
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8