4-(hydroxymethyl)-1-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)piperidin-4-ol

• ChemBase编号: 788323
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)N1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1cnnn1c1ccccc1
• InChI: InChI=1S/C15H18N4O3/c20-11-15(22)6-8-18(9-7-15)14(21)13-10-16-17-19(13)12-4-2-1-3-5-12/h1-5,10,20,22H,6-9,11H2
• InChIKey: IFAXADIJRNXKNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-(3-phenyl-1,2,3-triazole-4-carbonyl)piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-[(1-phenyl-1H-1,2,3-triazol-5-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.806442
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.55209196
• LogD (pH = 7.4): -0.55209184
• Log P: -0.55209166
• 摩尔折射率: 81.4322 cm^3
• 极化性: 30.959377 Å^3

Provided by Chembridge

• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: -1.03
• LOG S: -1.83