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

• ChemBase编号: 338101
• 分子式: C26H34F2N2O2
• 平均质量: 444.5571664
• 单一同位素质量: 444.25883478
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(Cc2ccc(OC(F)F)cc2)CCOC)CCC1
• Canonical SMILES: COCCN(Cc1ccc(cc1)OC(F)F)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H34F2N2O2/c1-31-14-13-29(17-20-8-10-25(11-9-20)32-26(27)28)18-21-5-4-12-30(19-21)24-15-22-6-2-3-7-23(22)16-24/h2-3,6-11,21,24,26H,4-5,12-19H2,1H3
• InChIKey: DWJUWGSYTWVMLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(difluoromethoxy)phenyl]methyl}({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl})(2-methoxyethyl)amine
• IUPAC传统名: {[4-(difluoromethoxy)phenyl]methyl}({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl})(2-methoxyethyl)amine
• 别名: N-[4-(difluoromethoxy)benzyl]-N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-2-methoxyethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2424309
• LogD (pH = 7.4): 2.1906807
• Log P: 5.2785077
• 摩尔折射率: 124.634 cm^3
• 极化性: 47.88335 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.85
• LOG S: -3.93
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8