[3-methyl-1-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)piperidin-3-yl]methanol

• ChemBase编号: 379919
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(Cc2c(OCCN3CCOCC3)cccc2)CC(CO)(CCC1)C
• Canonical SMILES: OCC1(C)CCCN(C1)Cc1ccccc1OCCN1CCOCC1
• InChI: InChI=1S/C20H32N2O3/c1-20(17-23)7-4-8-22(16-20)15-18-5-2-3-6-19(18)25-14-11-21-9-12-24-13-10-21/h2-3,5-6,23H,4,7-17H2,1H3
• InChIKey: OECXHUBURXNMSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-methyl-1-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-methyl-1-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)piperidin-3-yl]methanol
• 别名: {3-methyl-1-[2-(2-morpholin-4-ylethoxy)benzyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.079738
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9641536
• LogD (pH = 7.4): 0.8300122
• Log P: 1.869684
• 摩尔折射率: 100.9439 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: 1.35
• LOG S: -1.89
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7