4-(2,5-dimethoxyphenyl)-2-{[2-(hydroxymethyl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 502976
• 分子式: C21H27NO4
• 平均质量: 357.44338
• 单一同位素质量: 357.19400835
• SMILES: N1(Cc2cc(c3c(ccc(c3)OC)OC)ccc2O)C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1Cc1cc(ccc1O)c1cc(OC)ccc1OC
• InChI: InChI=1S/C21H27NO4/c1-25-18-7-9-21(26-2)19(12-18)15-6-8-20(24)16(11-15)13-22-10-4-3-5-17(22)14-23/h6-9,11-12,17,23-24H,3-5,10,13-14H2,1-2H3
• InChIKey: WNXUJOUJEPVCOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dimethoxyphenyl)-2-{[2-(hydroxymethyl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 4-(2,5-dimethoxyphenyl)-2-{[2-(hydroxymethyl)piperidin-1-yl]methyl}phenol
• 别名: 3-{[2-(hydroxymethyl)-1-piperidinyl]methyl}-2',5'-dimethoxy-4-biphenylol

理论计算性质

JChem

• Acid pKa: 8.021517
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.10771832
• LogD (pH = 7.4): 1.3248566
• Log P: 1.9446408
• 摩尔折射率: 102.7487 cm^3
• 极化性: 41.227654 Å^3
• 极化表面积: 62.16 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: 2
• Log P: 3.21
• LOG S: -2.76
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 4