{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}[(5-ethylfuran-2-yl)methyl](2-methoxyethyl)amine

• ChemBase编号: 843972
• 分子式: C25H36N2O2
• 平均质量: 396.56554
• 单一同位素质量: 396.2776784
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(Cc2oc(cc2)CC)CCOC)CCC1
• Canonical SMILES: COCCN(Cc1ccc(o1)CC)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H36N2O2/c1-3-24-10-11-25(29-24)19-26(13-14-28-2)17-20-7-6-12-27(18-20)23-15-21-8-4-5-9-22(21)16-23/h4-5,8-11,20,23H,3,6-7,12-19H2,1-2H3
• InChIKey: UZIPGEBVFNMUIB-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}[(5-ethylfuran-2-yl)methyl](2-methoxyethyl)amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}[(5-ethylfuran-2-yl)methyl](2-methoxyethyl)amine
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-[(5-ethyl-2-furyl)methyl]-2-methoxyethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.87332755
• LogD (pH = 7.4): 1.4823242
• Log P: 4.291751
• 摩尔折射率: 120.2265 cm^3
• 极化性: 46.479813 Å^3
• 极化表面积: 28.85 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: 4.68
• LOG S: -3.93
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 7