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

• ChemBase编号: 534545
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(Cc2c(OCCO)cccc2)CC(N2CCOCC2)CCC1
• Canonical SMILES: OCCOc1ccccc1CN1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C18H28N2O3/c21-10-13-23-18-6-2-1-4-16(18)14-19-7-3-5-17(15-19)20-8-11-22-12-9-20/h1-2,4,6,17,21H,3,5,7-15H2
• InChIKey: IBIUSBMCFMPIOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-(morpholin-4-yl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(2-{[3-(morpholin-4-yl)piperidin-1-yl]methyl}phenoxy)ethanol
• 别名: 2-(2-{[3-(4-morpholinyl)-1-piperidinyl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6267508
• LogD (pH = 7.4): 0.13722356
• Log P: 1.332578
• 摩尔折射率: 91.661 cm^3
• 极化性: 36.005787 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -0.36
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6