3-[4-(hydroxymethyl)pyridin-2-yl]-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase编号: 831915
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(c2nccc(c2)CO)cc(cc(c1)CCC1NCCCC1)O
• Canonical SMILES: OCc1ccnc(c1)c1cc(CCC2CCCCN2)cc(c1)O
• InChI: InChI=1S/C19H24N2O2/c22-13-15-6-8-21-19(11-15)16-9-14(10-18(23)12-16)4-5-17-3-1-2-7-20-17/h6,8-12,17,20,22-23H,1-5,7,13H2
• InChIKey: WDCWUTHTTOLPTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(hydroxymethyl)pyridin-2-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 3-[4-(hydroxymethyl)pyridin-2-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• 别名: 3-[4-(hydroxymethyl)pyridin-2-yl]-5-(2-piperidin-2-ylethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.586915
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.32865945
• LogD (pH = 7.4): 0.2678667
• Log P: 2.0848677
• 摩尔折射率: 91.8783 cm^3
• 极化性: 37.08408 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.92
• LOG S: -1.53
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5