1-[(2,6-dichloro-3-hydroxyphenyl)methyl]-3-[(dimethylamino)methyl]piperidin-3-ol

• ChemBase编号: 378952
• 分子式: C15H22Cl2N2O2
• 平均质量: 333.25338
• 单一同位素质量: 332.10583331
• SMILES: c1(c(c(ccc1Cl)O)Cl)CN1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)Cc1c(Cl)ccc(c1Cl)O)C
• InChI: InChI=1S/C15H22Cl2N2O2/c1-18(2)9-15(21)6-3-7-19(10-15)8-11-12(16)4-5-13(20)14(11)17/h4-5,20-21H,3,6-10H2,1-2H3
• InChIKey: LSVMXHRYSZCQSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-dichloro-3-hydroxyphenyl)methyl]-3-[(dimethylamino)methyl]piperidin-3-ol
• IUPAC传统名: 1-[(2,6-dichloro-3-hydroxyphenyl)methyl]-3-[(dimethylamino)methyl]piperidin-3-ol
• 别名: 1-(2,6-dichloro-3-hydroxybenzyl)-3-[(dimethylamino)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 7.3735213
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6251927
• LogD (pH = 7.4): 0.9820103
• Log P: 1.1674876
• 摩尔折射率: 87.6034 cm^3
• 极化性: 34.229435 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.23
• LOG S: -1.95
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 4