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

• ChemBase编号: 351151
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N1(CC(CO)(CCC1)CC)Cc1cc(OCCN2CCOCC2)ccc1
• Canonical SMILES: CCC1(CO)CCCN(C1)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C21H34N2O3/c1-2-21(18-24)7-4-8-23(17-21)16-19-5-3-6-20(15-19)26-14-11-22-9-12-25-13-10-22/h3,5-6,15,24H,2,4,7-14,16-18H2,1H3
• InChIKey: QTUYVFNULKFBKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.071734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9203067
• LogD (pH = 7.4): 0.8819127
• Log P: 2.3142526
• 摩尔折射率: 105.5449 cm^3
• 极化性: 41.53292 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.44
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8