5-methoxy-2-{[2-(2-phenylethyl)piperidin-1-yl]methyl}pyridin-4-ol

• ChemBase编号: 489747
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: N1(Cc2ncc(c(c2)O)OC)C(CCc2ccccc2)CCCC1
• Canonical SMILES: COc1cnc(cc1O)CN1CCCCC1CCc1ccccc1
• InChI: InChI=1S/C20H26N2O2/c1-24-20-14-21-17(13-19(20)23)15-22-12-6-5-9-18(22)11-10-16-7-3-2-4-8-16/h2-4,7-8,13-14,18H,5-6,9-12,15H2,1H3,(H,21,23)
• InChIKey: TXMVBEYTZPCSKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-{[2-(2-phenylethyl)piperidin-1-yl]methyl}pyridin-4-ol
• IUPAC传统名: 5-methoxy-2-{[2-(2-phenylethyl)piperidin-1-yl]methyl}pyridin-4-ol
• 别名: 5-methoxy-2-{[2-(2-phenylethyl)-1-piperidinyl]methyl}-4-pyridinol

理论计算性质

JChem

• Acid pKa: 10.411689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5846783
• LogD (pH = 7.4): 3.263064
• Log P: 3.6850417
• 摩尔折射率: 96.1465 cm^3
• 极化性: 37.606735 Å^3
• 极化表面积: 45.59 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: 1
• Log P: 1.88
• LOG S: -2.18
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6