N-tert-butyl-2-(4-{[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 858329
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N1(CC(C(O)(C)C)CCC1)Cc1ccc(OCC(=O)NC(C)(C)C)cc1
• Canonical SMILES: O=C(NC(C)(C)C)COc1ccc(cc1)CN1CCCC(C1)C(O)(C)C
• InChI: InChI=1S/C21H34N2O3/c1-20(2,3)22-19(24)15-26-18-10-8-16(9-11-18)13-23-12-6-7-17(14-23)21(4,5)25/h8-11,17,25H,6-7,12-15H2,1-5H3,(H,22,24)
• InChIKey: KULDPDYDAIWKCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-(4-{[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: N-tert-butyl-2-(4-{[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl}phenoxy)acetamide
• 别名: N-(tert-butyl)-2-(4-{[3-(1-hydroxy-1-methylethyl)piperidin-1-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.667806
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0271639
• LogD (pH = 7.4): 0.51425123
• Log P: 2.2230165
• 摩尔折射率: 105.1735 cm^3
• 极化性: 41.249023 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.78
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7