1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-(2-methylphenoxy)ethan-1-one

• ChemBase编号: 422796
• 分子式: C18H27NO4
• 平均质量: 321.41128
• 单一同位素质量: 321.19400835
• SMILES: N1(C(=O)COc2c(C)cccc2)CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)COc1ccccc1C
• InChI: InChI=1S/C18H27NO4/c1-15-6-3-4-7-16(15)23-12-17(21)19-10-5-8-18(13-19,14-20)9-11-22-2/h3-4,6-7,20H,5,8-14H2,1-2H3
• InChIKey: FIYOYDUAMXTISO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-(2-methylphenoxy)ethan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-(2-methylphenoxy)ethanone
• 别名: {3-(2-methoxyethyl)-1-[(2-methylphenoxy)acetyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.053387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.410974
• LogD (pH = 7.4): 1.4109739
• Log P: 1.410974
• 摩尔折射率: 89.3299 cm^3
• 极化性: 34.826336 Å^3
• 极化表面积: 59.0 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: 1.36
• LOG S: -2.71
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7