3-{[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl}phenol

• ChemBase编号: 631817
• 分子式: C21H27NO3
• 平均质量: 341.44398
• 单一同位素质量: 341.19909373
• SMILES: N1(Cc2cc(O)ccc2)CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1cccc(c1)O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H27NO3/c1-25-20-7-5-17(6-8-20)14-21(16-23)9-11-22(12-10-21)15-18-3-2-4-19(24)13-18/h2-8,13,23-24H,9-12,14-16H2,1H3
• InChIKey: QFDIKVATDCZCQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl}phenol
• IUPAC传统名: 3-{[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl}phenol
• 别名: 3-{[4-(hydroxymethyl)-4-(4-methoxybenzyl)-1-piperidinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.480828
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3356065
• LogD (pH = 7.4): 2.0857527
• Log P: 2.9281144
• 摩尔折射率: 100.6812 cm^3
• 极化性: 39.119373 Å^3
• 极化表面积: 52.93 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: 4
• 质子供体: 2
• Log P: 2.89
• LOG S: -2.42
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 5