(4S)-4-(methoxymethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 497792
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N1(CC([C@](CC1)(O)COC)(C)C)C1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C1CCN(CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C21H34N2O3/c1-20(2)15-23(14-11-21(20,24)16-25-3)18-9-12-22(13-10-18)17-5-7-19(26-4)8-6-17/h5-8,18,24H,9-16H2,1-4H3/t21-/m1/s1
• InChIKey: OELCPTHXPFCGOX-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(methoxymethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-4-(methoxymethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]-3,3-dimethylpiperidin-4-ol
• 别名: (4S*)-4-(methoxymethyl)-1'-(4-methoxyphenyl)-3,3-dimethyl-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.548474
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2788988
• LogD (pH = 7.4): 0.0829651
• Log P: 2.1169524
• 摩尔折射率: 105.8176 cm^3
• 极化性: 41.146877 Å^3
• 极化表面积: 45.17 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.83
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5