2-[2-({3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}methyl)phenoxy]ethan-1-ol

• ChemBase编号: 450302
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(C2CN(Cc3c(OCCO)cccc3)CCC2)CCC(CC1)CO
• Canonical SMILES: OCCOc1ccccc1CN1CCCC(C1)N1CCC(CC1)CO
• InChI: InChI=1S/C20H32N2O3/c23-12-13-25-20-6-2-1-4-18(20)14-21-9-3-5-19(15-21)22-10-7-17(16-24)8-11-22/h1-2,4,6,17,19,23-24H,3,5,7-16H2
• InChIKey: NQRAZWJAQVOYPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}methyl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[2-({3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}methyl)phenoxy]ethanol
• 别名: 2-(2-{[4-(hydroxymethyl)-1,3'-bipiperidin-1'-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 14.946368
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2486053
• LogD (pH = 7.4): -0.78268886
• Log P: 1.3297387
• 摩尔折射率: 101.1288 cm^3
• 极化性: 39.61717 Å^3
• 极化表面积: 56.17 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: 5
• 质子供体: 2
• Log P: 1.34
• LOG S: -1.31
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 7