4-{[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methyl}-2,6-dimethoxyphenol

• ChemBase编号: 784467
• 分子式: C23H31NO4
• 平均质量: 385.49654
• 单一同位素质量: 385.22530848
• SMILES: c1(c(cc(cc1OC)CN1CC(Cc2c(C)cccc2)(CO)CCC1)OC)O
• Canonical SMILES: OCC1(CCCN(C1)Cc1cc(OC)c(c(c1)OC)O)Cc1ccccc1C
• InChI: InChI=1S/C23H31NO4/c1-17-7-4-5-8-19(17)13-23(16-25)9-6-10-24(15-23)14-18-11-20(27-2)22(26)21(12-18)28-3/h4-5,7-8,11-12,25-26H,6,9-10,13-16H2,1-3H3
• InChIKey: QXMZHVVTVJENFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methyl}-2,6-dimethoxyphenol
• IUPAC传统名: 4-{[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methyl}-2,6-dimethoxyphenol
• 别名: 4-{[3-(hydroxymethyl)-3-(2-methylbenzyl)-1-piperidinyl]methyl}-2,6-dimethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.401945
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0666437
• LogD (pH = 7.4): 2.8290017
• Log P: 3.4416716
• 摩尔折射率: 112.0316 cm^3
• 极化性: 43.398453 Å^3
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.05
• LOG S: -2.27
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 5