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

• ChemBase编号: 380175
• 分子式: C25H36N2O3
• 平均质量: 412.56494
• 单一同位素质量: 412.27259302
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(Cc2oc(cc2)COC)CCOC)CCC1
• Canonical SMILES: COCCN(Cc1ccc(o1)COC)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H36N2O3/c1-28-13-12-26(18-24-9-10-25(30-24)19-29-2)16-20-6-5-11-27(17-20)23-14-21-7-3-4-8-22(21)15-23/h3-4,7-10,20,23H,5-6,11-19H2,1-2H3
• InChIKey: CZTGEGCYMNDDNT-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}(2-methoxyethyl){[5-(methoxymethyl)furan-2-yl]methyl}amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl){[5-(methoxymethyl)furan-2-yl]methyl}amine
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-2-methoxy-N-{[5-(methoxymethyl)-2-furyl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6601224
• LogD (pH = 7.4): 0.62987024
• Log P: 3.3654451
• 摩尔折射率: 121.9974 cm^3
• 极化性: 47.23 Å^3
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.44
• LOG S: -2.9
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 8