(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxy-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}piperidine-1-carboxamide

• ChemBase编号: 401298
• 分子式: C19H19N5O4
• 平均质量: 381.38526
• 单一同位素质量: 381.14370411
• SMILES: c12n(cnn2)cccc1NC(=O)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)Nc1cccn2c1nnc2
• InChI: InChI=1S/C19H19N5O4/c25-15-9-23(19(26)21-14-2-1-6-24-10-20-22-18(14)24)7-5-13(15)12-3-4-16-17(8-12)28-11-27-16/h1-4,6,8,10,13,15,25H,5,7,9,11H2,(H,21,26)/t13-,15+/m0/s1
• InChIKey: OPHOGQYEIMITQB-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxy-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}piperidine-1-carboxamide
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxy-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}piperidine-1-carboxamide
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxy-N-[1,2,4]triazolo[4,3-a]pyridin-8-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.99171
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.04788837
• LogD (pH = 7.4): 0.04797939
• Log P: 0.04808752
• 摩尔折射率: 103.3227 cm^3
• 极化性: 37.81475 Å^3
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.4
• LOG S: -2.32
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 2