1-[(diethylcarbamoyl)methyl]-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 625814
• 分子式: C15H26N6O3
• 平均质量: 338.40534
• 单一同位素质量: 338.20663872
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NC[C@H]1[C@H](O)CNCC1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)NC[C@@H]1CCNC[C@H]1O)CC
• InChI: InChI=1S/C15H26N6O3/c1-3-20(4-2)14(23)10-21-9-12(18-19-21)15(24)17-7-11-5-6-16-8-13(11)22/h9,11,13,16,22H,3-8,10H2,1-2H3,(H,17,24)/t11-,13+/m0/s1
• InChIKey: AZFKKEWTLDCFMS-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(diethylcarbamoyl)methyl]-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(diethylcarbamoyl)methyl]-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-[2-(diethylamino)-2-oxoethyl]-N-{[(3S*,4S*)-3-hydroxy-4-piperidinyl]methyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.711613
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.7768755
• LogD (pH = 7.4): -3.6206837
• Log P: -1.6165825
• 摩尔折射率: 100.356 cm^3
• 极化性: 33.920906 Å^3
• 极化表面积: 112.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -2.3
• LOG S: -1.01
• 极化表面积: 112.38 Å^2
• 可自由旋转的化学键: 7