1-[(2,6-dichloro-3,4-dimethoxyphenyl)methyl]-3-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 859985
• 分子式: C15H21Cl2NO4
• 平均质量: 350.23754
• 单一同位素质量: 349.08476352
• SMILES: c1(c(c(c(cc1Cl)OC)OC)Cl)CN1CC(O)(CO)CCC1
• Canonical SMILES: COc1cc(Cl)c(c(c1OC)Cl)CN1CCCC(C1)(O)CO
• InChI: InChI=1S/C15H21Cl2NO4/c1-21-12-6-11(16)10(13(17)14(12)22-2)7-18-5-3-4-15(20,8-18)9-19/h6,19-20H,3-5,7-9H2,1-2H3
• InChIKey: UUKBYZLYBNBDKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-dichloro-3,4-dimethoxyphenyl)methyl]-3-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: 1-[(2,6-dichloro-3,4-dimethoxyphenyl)methyl]-3-(hydroxymethyl)piperidin-3-ol
• 别名: 1-(2,6-dichloro-3,4-dimethoxybenzyl)-3-(hydroxymethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.575156
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8732241
• LogD (pH = 7.4): 1.7758638
• Log P: 1.8165187
• 摩尔折射率: 86.8221 cm^3
• 极化性: 34.151253 Å^3
• 极化表面积: 62.16 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: 5
• 质子供体: 2
• Log P: 2.16
• LOG S: -2.59
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 5