{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)[(4-methylphenyl)methyl]amine

• ChemBase编号: 479108
• 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(Cc2ccc(cc2)C)CCOC)CCC1
• Canonical SMILES: COCCN(Cc1ccc(cc1)C)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H36N2O/c1-21-9-11-22(12-10-21)18-27(14-15-29-2)19-23-6-5-13-28(20-23)26-16-24-7-3-4-8-25(24)17-26/h3-4,7-12,23,26H,5-6,13-20H2,1-2H3
• InChIKey: BWWAZZFGIUUWGC-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)[(4-methylphenyl)methyl]amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)[(4-methylphenyl)methyl]amine
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-2-methoxy-N-(4-methylbenzyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6939623
• LogD (pH = 7.4): 1.7660465
• Log P: 5.022842
• 摩尔折射率: 123.2031 cm^3
• 极化性: 47.825626 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.98
• LOG S: -3.74
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7