1-[2-(2,6-dimethoxyphenoxy)ethyl]-3-[(dimethylamino)methyl]piperidin-3-ol

• ChemBase编号: 614716
• 分子式: C18H30N2O4
• 平均质量: 338.4418
• 单一同位素质量: 338.22055745
• SMILES: C1(CN(CCOc2c(OC)cccc2OC)CCC1)(CN(C)C)O
• Canonical SMILES: COc1cccc(c1OCCN1CCCC(C1)(O)CN(C)C)OC
• InChI: InChI=1S/C18H30N2O4/c1-19(2)13-18(21)9-6-10-20(14-18)11-12-24-17-15(22-3)7-5-8-16(17)23-4/h5,7-8,21H,6,9-14H2,1-4H3
• InChIKey: QNUYFIKMXSDMSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.042261
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1619089
• LogD (pH = 7.4): -0.83527285
• Log P: 1.2367523
• 摩尔折射率: 94.8789 cm^3
• 极化性: 37.404346 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.31
• LOG S: -1.78
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 8