[4-methyl-1-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)piperidin-4-yl]methanol

• ChemBase编号: 820977
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(Cc2c(OCCN3CCOCC3)cccc2)CCC(CC1)(CO)C
• Canonical SMILES: OCC1(C)CCN(CC1)Cc1ccccc1OCCN1CCOCC1
• InChI: InChI=1S/C20H32N2O3/c1-20(17-23)6-8-22(9-7-20)16-18-4-2-3-5-19(18)25-15-12-21-10-13-24-14-11-21/h2-5,23H,6-17H2,1H3
• InChIKey: APPMMDMLZPOCIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-methyl-1-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)piperidin-4-yl]methanol
• IUPAC传统名: [4-methyl-1-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)piperidin-4-yl]methanol
• 别名: {4-methyl-1-[2-(2-morpholin-4-ylethoxy)benzyl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.11422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2448537
• LogD (pH = 7.4): 0.5312209
• Log P: 1.7137766
• 摩尔折射率: 101.0979 cm^3
• 极化性: 39.69031 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -1.92
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7