N-{[(3S,4S)-1-(1H-1,3-benzodiazole-5-carbonyl)-3-hydroxypiperidin-4-yl]methyl}furan-2-carboxamide

• ChemBase编号: 490412
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: N1(C(=O)c2cc3nc[nH]c3cc2)C[C@H]([C@H](CNC(=O)c2occc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1CNC(=O)c1ccco1)C(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C19H20N4O4/c24-16-10-23(19(26)12-3-4-14-15(8-12)22-11-21-14)6-5-13(16)9-20-18(25)17-2-1-7-27-17/h1-4,7-8,11,13,16,24H,5-6,9-10H2,(H,20,25)(H,21,22)/t13-,16+/m0/s1
• InChIKey: NIRSSERQOZKJSF-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-1-(1H-1,3-benzodiazole-5-carbonyl)-3-hydroxypiperidin-4-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-{[(3S,4S)-1-(1H-1,3-benzodiazole-5-carbonyl)-3-hydroxypiperidin-4-yl]methyl}furan-2-carboxamide
• 别名: N-{[(3S*,4S*)-1-(1H-benzimidazol-5-ylcarbonyl)-3-hydroxypiperidin-4-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 11.744821
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.16549139
• LogD (pH = 7.4): -0.07219379
• Log P: -0.07080422
• 摩尔折射率: 97.808 cm^3
• 极化性: 37.75023 Å^3
• 极化表面积: 111.46 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: 3
• Log P: -1.01
• LOG S: -2.33
• 极化表面积: 111.46 Å^2
• 可自由旋转的化学键: 4