5-(hydroxymethyl)-2-methyl-4-[(3-phenylpiperidin-1-yl)methyl]pyridin-3-ol

• ChemBase编号: 686137
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(c(c(ncc1CO)C)O)CN1CC(c2ccccc2)CCC1
• Canonical SMILES: OCc1cnc(c(c1CN1CCCC(C1)c1ccccc1)O)C
• InChI: InChI=1S/C19H24N2O2/c1-14-19(23)18(17(13-22)10-20-14)12-21-9-5-8-16(11-21)15-6-3-2-4-7-15/h2-4,6-7,10,16,22-23H,5,8-9,11-13H2,1H3
• InChIKey: HENGRJAOWYVBNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-2-methyl-4-[(3-phenylpiperidin-1-yl)methyl]pyridin-3-ol
• IUPAC传统名: 5-(hydroxymethyl)-2-methyl-4-[(3-phenylpiperidin-1-yl)methyl]pyridin-3-ol
• 别名: 5-(hydroxymethyl)-2-methyl-4-[(3-phenylpiperidin-1-yl)methyl]pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 7.514639
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7364361
• LogD (pH = 7.4): 0.83808327
• Log P: 1.1649749
• 摩尔折射率: 92.5407 cm^3
• 极化性: 35.619907 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -2.28
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4