2-[(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)methyl]-5-methoxypyridin-4-ol

• ChemBase编号: 714965
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(c2ccc(CN(C)C)cc2)CCCC1)Cc1ncc(c(c1)O)OC
• Canonical SMILES: COc1cnc(cc1O)CN1CCCCC1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C21H29N3O2/c1-23(2)14-16-7-9-17(10-8-16)19-6-4-5-11-24(19)15-18-12-20(25)21(26-3)13-22-18/h7-10,12-13,19H,4-6,11,14-15H2,1-3H3,(H,22,25)
• InChIKey: BJHZUQGFMMPROB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.4605055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4757099
• LogD (pH = 7.4): 1.2674453
• Log P: 2.6981583
• 摩尔折射率: 105.3332 cm^3
• 极化性: 41.044956 Å^3
• 极化表面积: 48.83 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: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.27
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6