{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}(furan-2-ylmethyl)(oxolan-2-ylmethyl)amine

• ChemBase编号: 648171
• 分子式: C25H34N2O2
• 平均质量: 394.54966
• 单一同位素质量: 394.26202834
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(Cc2occc2)CC2OCCC2)CC1
• Canonical SMILES: C1COC(C1)CN(Cc1ccco1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H34N2O2/c1-2-6-22-16-23(15-21(22)5-1)27-11-9-20(10-12-27)17-26(18-24-7-3-13-28-24)19-25-8-4-14-29-25/h1-3,5-7,13,20,23,25H,4,8-12,14-19H2
• InChIKey: BCVYGLZFTXYOJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}(furan-2-ylmethyl)(oxolan-2-ylmethyl)amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}(furan-2-ylmethyl)(oxolan-2-ylmethyl)amine
• 别名: 1-[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]-N-(2-furylmethyl)-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3702402
• LogD (pH = 7.4): 0.40090194
• Log P: 3.993675
• 摩尔折射率: 117.8628 cm^3
• 极化性: 45.823513 Å^3
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.23
• LOG S: -3.48
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 7