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

• ChemBase编号: 683750
• 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(Cc2cocc2)CC2OCCC2)CC1
• Canonical SMILES: C1COC(C1)CN(Cc1ccoc1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H34N2O2/c1-2-5-23-15-24(14-22(23)4-1)27-10-7-20(8-11-27)16-26(17-21-9-13-28-19-21)18-25-6-3-12-29-25/h1-2,4-5,9,13,19-20,24-25H,3,6-8,10-12,14-18H2
• InChIKey: KNAFGVAUXVWJMA-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-3-ylmethyl)(oxolan-2-ylmethyl)amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}(furan-3-ylmethyl)(oxolan-2-ylmethyl)amine
• 别名: 1-[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]-N-(3-furylmethyl)-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 4.23
• LOG S: -3.19
• 极化表面积: 28.85 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.28608
• LogD (pH = 7.4): 0.4865708
• Log P: 4.0736737
• 摩尔折射率: 117.9853 cm^3
• 极化性: 45.82273 Å^3
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 7