(1-{1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl}piperidin-4-yl)methanol

• ChemBase编号: 352738
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N1(C2CN(Cc3cc(c(cc3)OC)OCC)CCC2)CCC(CC1)CO
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCCC(C1)N1CCC(CC1)CO
• InChI: InChI=1S/C21H34N2O3/c1-3-26-21-13-18(6-7-20(21)25-2)14-22-10-4-5-19(15-22)23-11-8-17(16-24)9-12-23/h6-7,13,17,19,24H,3-5,8-12,14-16H2,1-2H3
• InChIKey: DPOZURQGIQXDTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl}piperidin-4-yl)methanol
• 别名: [1'-(3-ethoxy-4-methoxybenzyl)-1,3'-bipiperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.46719
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3357598
• LogD (pH = 7.4): 0.05272956
• Log P: 2.2189775
• 摩尔折射率: 106.0483 cm^3
• 极化性: 41.51779 Å^3
• 极化表面积: 45.17 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: 1
• Log P: 2.48
• LOG S: -2.15
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 4