N-(4-{[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 415339
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: N1(C[C@@H]([C@](CC1)(O)C)O)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C15H22N2O3/c1-11(18)16-13-5-3-12(4-6-13)9-17-8-7-15(2,20)14(19)10-17/h3-6,14,19-20H,7-10H2,1-2H3,(H,16,18)/t14-,15-/m0/s1
• InChIKey: JNWZZXOTUICABP-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[(3S*,4S*)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.425436
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.5883415
• LogD (pH = 7.4): -0.8142571
• Log P: 0.06069453
• 摩尔折射率: 78.9233 cm^3
• 极化性: 30.135654 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.22
• LOG S: -2.35
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3