3-(1-{[2-(2-hydroxyethoxy)phenyl]methyl}piperidin-2-yl)propan-1-ol

• ChemBase编号: 431055
• 分子式: C17H27NO3
• 平均质量: 293.40118
• 单一同位素质量: 293.19909373
• SMILES: N1(Cc2c(OCCO)cccc2)C(CCCO)CCCC1
• Canonical SMILES: OCCCC1CCCCN1Cc1ccccc1OCCO
• InChI: InChI=1S/C17H27NO3/c19-11-5-8-16-7-3-4-10-18(16)14-15-6-1-2-9-17(15)21-13-12-20/h1-2,6,9,16,19-20H,3-5,7-8,10-14H2
• InChIKey: MMDRXAVWNSJDDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.047185
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2791386
• LogD (pH = 7.4): 0.36105505
• Log P: 1.8642229
• 摩尔折射率: 84.9707 cm^3
• 极化性: 33.29329 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: 1.41
• LOG S: -1.54
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 8