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

• ChemBase编号: 568165
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: C(=O)(N1C[C@H]([C@H](CNC(=O)c2cc(C#N)ccc2)CC1)O)c1c(cco1)C
• Canonical SMILES: N#Cc1cccc(c1)C(=O)NC[C@@H]1CCN(C[C@H]1O)C(=O)c1occc1C
• InChI: InChI=1S/C20H21N3O4/c1-13-6-8-27-18(13)20(26)23-7-5-16(17(24)12-23)11-22-19(25)15-4-2-3-14(9-15)10-21/h2-4,6,8-9,16-17,24H,5,7,11-12H2,1H3,(H,22,25)/t16-,17+/m0/s1
• InChIKey: ZQVOPCPEODWOBJ-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.178593
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.012455
• LogD (pH = 7.4): 1.0124551
• Log P: 1.0124552
• 摩尔折射率: 99.6603 cm^3
• 极化性: 37.050354 Å^3
• 极化表面积: 106.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.67
• 极化表面积: 106.57 Å^2
• 可自由旋转的化学键: 4