3-cyano-N-{[(3S,4S)-3-hydroxy-1-[2-(2-hydroxyphenyl)acetyl]piperidin-4-yl]methyl}benzamide

• ChemBase编号: 351141
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: N1(C(=O)Cc2c(O)cccc2)C[C@H]([C@H](CNC(=O)c2cc(C#N)ccc2)CC1)O
• Canonical SMILES: N#Cc1cccc(c1)C(=O)NC[C@@H]1CCN(C[C@H]1O)C(=O)Cc1ccccc1O
• InChI: InChI=1S/C22H23N3O4/c23-12-15-4-3-6-17(10-15)22(29)24-13-18-8-9-25(14-20(18)27)21(28)11-16-5-1-2-7-19(16)26/h1-7,10,18,20,26-27H,8-9,11,13-14H2,(H,24,29)/t18-,20+/m0/s1
• InChIKey: PJOYZGLWNSTHCQ-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyano-N-{[(3S,4S)-3-hydroxy-1-[2-(2-hydroxyphenyl)acetyl]piperidin-4-yl]methyl}benzamide
• IUPAC传统名: 3-cyano-N-{[(3S,4S)-3-hydroxy-1-[2-(2-hydroxyphenyl)acetyl]piperidin-4-yl]methyl}benzamide
• 别名: 3-cyano-N-({(3S*,4S*)-3-hydroxy-1-[(2-hydroxyphenyl)acetyl]piperidin-4-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.2861
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1153163
• LogD (pH = 7.4): 1.1098121
• Log P: 1.1153872
• 摩尔折射率: 108.2605 cm^3
• 极化性: 41.039608 Å^3
• 极化表面积: 113.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.46
• LOG S: -2.15
• 极化表面积: 113.66 Å^2
• 可自由旋转的化学键: 5