6-methyl-2-{[3-(4-methylphenoxymethyl)piperidin-1-yl]methyl}pyridin-3-ol

• ChemBase编号: 479928
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: c1(nc(ccc1O)C)CN1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)Cc1nc(C)ccc1O
• InChI: InChI=1S/C20H26N2O2/c1-15-5-8-18(9-6-15)24-14-17-4-3-11-22(12-17)13-19-20(23)10-7-16(2)21-19/h5-10,17,23H,3-4,11-14H2,1-2H3
• InChIKey: FSMWTPIQWODORM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{[3-(4-methylphenoxymethyl)piperidin-1-yl]methyl}pyridin-3-ol
• IUPAC传统名: 6-methyl-2-{[3-(4-methylphenoxymethyl)piperidin-1-yl]methyl}pyridin-3-ol
• 别名: 6-methyl-2-({3-[(4-methylphenoxy)methyl]piperidin-1-yl}methyl)pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.540264
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6592556
• LogD (pH = 7.4): 2.3991315
• Log P: 2.7467344
• 摩尔折射率: 96.2386 cm^3
• 极化性: 37.528824 Å^3
• 极化表面积: 45.59 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: 1
• Log P: 4.26
• LOG S: -4.21
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5