4-({4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}methyl)-2,6-dimethoxyphenol

• ChemBase编号: 351865
• 分子式: C20H32N2O4
• 平均质量: 364.47908
• 单一同位素质量: 364.23620751
• SMILES: N1(C2CCN(Cc3cc(c(c(c3)OC)O)OC)CC2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COc1cc(CN2CCC(CC2)N2C[C@H](C)O[C@@H](C2)C)cc(c1O)OC
• InChI: InChI=1S/C20H32N2O4/c1-14-11-22(12-15(2)26-14)17-5-7-21(8-6-17)13-16-9-18(24-3)20(23)19(10-16)25-4/h9-10,14-15,17,23H,5-8,11-13H2,1-4H3/t14-,15+
• InChIKey: PWLBVOKSTYLEIS-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}methyl)-2,6-dimethoxyphenol
• IUPAC传统名: 4-({4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}methyl)-2,6-dimethoxyphenol
• 别名: 4-({4-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}methyl)-2,6-dimethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.477677
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8263088
• LogD (pH = 7.4): 0.5038377
• Log P: 1.5421287
• 摩尔折射率: 102.8712 cm^3
• 极化性: 40.354618 Å^3
• 极化表面积: 54.4 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: 6
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.49
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 5