5-(hydroxymethyl)-2-methyl-4-{[4-(3-methylphenoxy)piperidin-1-yl]methyl}pyridin-3-ol

• ChemBase编号: 397997
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(c(c(ncc1CO)C)O)CN1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: OCc1cnc(c(c1CN1CCC(CC1)Oc1cccc(c1)C)O)C
• InChI: InChI=1S/C20H26N2O3/c1-14-4-3-5-18(10-14)25-17-6-8-22(9-7-17)12-19-16(13-23)11-21-15(2)20(19)24/h3-5,10-11,17,23-24H,6-9,12-13H2,1-2H3
• InChIKey: CCOFDTVUOXVLJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.045348
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8457083
• LogD (pH = 7.4): 0.89584094
• Log P: 1.259374
• 摩尔折射率: 98.8575 cm^3
• 极化性: 38.134068 Å^3
• 极化表面积: 65.82 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: 5
• 质子供体: 2
• Log P: 2.27
• LOG S: -2.63
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 5