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

• ChemBase编号: 498819
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: C1(N2CCCCC2)(Cc2c(C1)cccc2)CNCc1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)CNCC1(Cc2c(C1)cccc2)N1CCCCC1
• InChI: InChI=1S/C22H30N2O2/c1-25-16-21-10-9-20(26-21)15-23-17-22(24-11-5-2-6-12-24)13-18-7-3-4-8-19(18)14-22/h3-4,7-10,23H,2,5-6,11-17H2,1H3
• InChIKey: CZYUCOYOSDFWSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(methoxymethyl)furan-2-yl]methyl}({[2-(piperidin-1-yl)-2,3-dihydro-1H-inden-2-yl]methyl})amine
• IUPAC传统名: {[5-(methoxymethyl)furan-2-yl]methyl}({[2-(piperidin-1-yl)-1,3-dihydroinden-2-yl]methyl})amine
• 别名: 1-[5-(methoxymethyl)-2-furyl]-N-{[2-(1-piperidinyl)-2,3-dihydro-1H-inden-2-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.05213268
• LogD (pH = 7.4): 1.5787722
• Log P: 3.2931883
• 摩尔折射率: 105.5396 cm^3
• 极化性: 41.018463 Å^3
• 极化表面积: 37.64 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: 1
• Log P: 3.93
• LOG S: -3.56
• 极化表面积: 37.64 Å^2
• 可自由旋转的化学键: 6