1-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-2-methoxyphenoxy)-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 745813
• 分子式: C19H32N2O4
• 平均质量: 352.46838
• 单一同位素质量: 352.23620751
• SMILES: c1(OCC(CN2CCCCC2)O)c(ccc(c1)CN(CCO)C)OC
• Canonical SMILES: OCCN(Cc1ccc(c(c1)OCC(CN1CCCCC1)O)OC)C
• InChI: InChI=1S/C19H32N2O4/c1-20(10-11-22)13-16-6-7-18(24-2)19(12-16)25-15-17(23)14-21-8-4-3-5-9-21/h6-7,12,17,22-23H,3-5,8-11,13-15H2,1-2H3
• InChIKey: NACXTUBDRZGLQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-2-methoxyphenoxy)-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-2-methoxyphenoxy)-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-2-methoxyphenoxy)-3-piperidin-1-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.065843
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.622293
• LogD (pH = 7.4): -1.1518216
• Log P: 1.1478738
• 摩尔折射率: 99.943 cm^3
• 极化性: 39.18204 Å^3
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.42
• LOG S: -2.83
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 10