N-tert-butyl-2-(4-{[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 540453
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: C1([C@](CCN(C1)Cc1ccc(OCC(=O)NC(C)(C)C)cc1)(O)C)(C)C
• Canonical SMILES: O=C(NC(C)(C)C)COc1ccc(cc1)CN1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C21H34N2O3/c1-19(2,3)22-18(24)14-26-17-9-7-16(8-10-17)13-23-12-11-21(6,25)20(4,5)15-23/h7-10,25H,11-15H2,1-6H3,(H,22,24)/t21-/m0/s1
• InChIKey: KVCOJFOSIGWIFO-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-(4-{[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: N-tert-butyl-2-(4-{[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methyl}phenoxy)acetamide
• 别名: N-(tert-butyl)-2-(4-{[(4S*)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.363002
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7311932
• LogD (pH = 7.4): 0.9815343
• Log P: 2.275959
• 摩尔折射率: 104.7948 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.99
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6