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

• ChemBase编号: 510937
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: C(=O)(N1CCCCC1)COc1c(CN2CC(CO)(CCC2)CC)cccc1
• Canonical SMILES: CCC1(CO)CCCN(C1)Cc1ccccc1OCC(=O)N1CCCCC1
• InChI: InChI=1S/C22H34N2O3/c1-2-22(18-25)11-8-12-23(17-22)15-19-9-4-5-10-20(19)27-16-21(26)24-13-6-3-7-14-24/h4-5,9-10,25H,2-3,6-8,11-18H2,1H3
• InChIKey: YABNXOCQNRJBKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]methyl}phenoxy)-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2-{[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]methyl}phenoxy)-1-(piperidin-1-yl)ethanone
• 别名: {3-ethyl-1-[2-(2-oxo-2-piperidin-1-ylethoxy)benzyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.058649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.435697
• LogD (pH = 7.4): 1.3054779
• Log P: 2.4828675
• 摩尔折射率: 108.2935 cm^3
• 极化性: 42.36189 Å^3
• 极化表面积: 53.01 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: 2.47
• LOG S: -4.04
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7