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

• ChemBase编号: 607337
• 分子式: C26H35FN2O2
• 平均质量: 426.5667032
• 单一同位素质量: 426.26825659
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(Cc2cc(c(cc2)F)OC)CCOC)CCC1
• Canonical SMILES: COCCN(Cc1ccc(c(c1)OC)F)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H35FN2O2/c1-30-13-12-28(17-20-9-10-25(27)26(14-20)31-2)18-21-6-5-11-29(19-21)24-15-22-7-3-4-8-23(22)16-24/h3-4,7-10,14,21,24H,5-6,11-13,15-19H2,1-2H3
• InChIKey: XWTJSSYFFFLELD-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}[(4-fluoro-3-methoxyphenyl)methyl](2-methoxyethyl)amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}[(4-fluoro-3-methoxyphenyl)methyl](2-methoxyethyl)amine
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-(4-fluoro-3-methoxybenzyl)-2-methoxyethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7649574
• LogD (pH = 7.4): 1.5808303
• Log P: 4.494451
• 摩尔折射率: 124.8415 cm^3
• 极化性: 48.159676 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 4.48
• LOG S: -3.18
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7