2-{[3-(hydroxymethyl)-3-(2-methylpropyl)piperidin-1-yl]methyl}-6-methoxyphenol

• ChemBase编号: 481371
• 分子式: C18H29NO3
• 平均质量: 307.42776
• 单一同位素质量: 307.21474379
• SMILES: c1(c(c(OC)ccc1)O)CN1CC(CC(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cccc(c1O)OC)CC(C)C
• InChI: InChI=1S/C18H29NO3/c1-14(2)10-18(13-20)8-5-9-19(12-18)11-15-6-4-7-16(22-3)17(15)21/h4,6-7,14,20-21H,5,8-13H2,1-3H3
• InChIKey: ALBSJSQJPSRBKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(hydroxymethyl)-3-(2-methylpropyl)piperidin-1-yl]methyl}-6-methoxyphenol
• IUPAC传统名: 2-{[3-(hydroxymethyl)-3-(2-methylpropyl)piperidin-1-yl]methyl}-6-methoxyphenol
• 别名: 2-{[3-(hydroxymethyl)-3-isobutylpiperidin-1-yl]methyl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.406766
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.33918503
• LogD (pH = 7.4): 1.1289101
• Log P: 2.0430925
• 摩尔折射率: 89.5818 cm^3
• 极化性: 35.121788 Å^3
• 极化表面积: 52.93 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: 4
• 质子供体: 2
• Log P: 2.81
• LOG S: -2.83
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 6