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

• ChemBase编号: 629507
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(CC2OCCC2)CCO)CC1
• Canonical SMILES: OCCN(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H34N2O2/c25-12-11-23(17-22-6-3-13-26-22)16-18-7-9-24(10-8-18)21-14-19-4-1-2-5-20(19)15-21/h1-2,4-5,18,21-22,25H,3,6-17H2
• InChIKey: FVFSULRYPBUPGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)amino)ethanol
• 别名: 2-[{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}(tetrahydrofuran-2-ylmethyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.593097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1267123
• LogD (pH = 7.4): -1.5689082
• Log P: 2.5188532
• 摩尔折射率: 107.1516 cm^3
• 极化性: 41.825047 Å^3
• 极化表面积: 35.94 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: 2.82
• LOG S: -3.21
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7