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

• ChemBase编号: 335020
• 分子式: C22H29NO3
• 平均质量: 355.47056
• 单一同位素质量: 355.21474379
• SMILES: N1(Cc2cc(OCCO)ccc2)C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCCC1CCc1ccc(cc1)O
• InChI: InChI=1S/C22H29NO3/c24-14-15-26-22-6-3-4-19(16-22)17-23-13-2-1-5-20(23)10-7-18-8-11-21(25)12-9-18/h3-4,6,8-9,11-12,16,20,24-25H,1-2,5,7,10,13-15,17H2
• InChIKey: LAZKTHOBSBJHRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.366674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.75083685
• LogD (pH = 7.4): 2.049866
• Log P: 3.838283
• 摩尔折射率: 105.1179 cm^3
• 极化性: 40.963634 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.01
• LOG S: -3.63
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 8