4-[2-(1-{[3-(hydroxymethyl)-4-methoxyphenyl]methyl}piperidin-2-yl)ethyl]phenol

• ChemBase编号: 457989
• 分子式: C22H29NO3
• 平均质量: 355.47056
• 单一同位素质量: 355.21474379
• SMILES: N1(Cc2cc(c(cc2)OC)CO)C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: COc1ccc(cc1CO)CN1CCCCC1CCc1ccc(cc1)O
• InChI: InChI=1S/C22H29NO3/c1-26-22-12-8-18(14-19(22)16-24)15-23-13-3-2-4-20(23)9-5-17-6-10-21(25)11-7-17/h6-8,10-12,14,20,24-25H,2-5,9,13,15-16H2,1H3
• InChIKey: AWCGPEDTEDLXGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1-{[3-(hydroxymethyl)-4-methoxyphenyl]methyl}piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 4-[2-(1-{[3-(hydroxymethyl)-4-methoxyphenyl]methyl}piperidin-2-yl)ethyl]phenol
• 别名: 4-(2-{1-[3-(hydroxymethyl)-4-methoxybenzyl]piperidin-2-yl}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 10.343874
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7291648
• LogD (pH = 7.4): 2.15819
• Log P: 3.7997675
• 摩尔折射率: 105.6415 cm^3
• 极化性: 40.95744 Å^3
• 极化表面积: 52.93 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: 2
• Log P: 3.85
• LOG S: -3.49
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 7