4-(1H-imidazol-1-ylmethyl)-1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperidin-4-ol

• ChemBase编号: 760146
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C18H20N6O2/c25-17(16-12-24(21-20-16)15-4-2-1-3-5-15)23-9-6-18(26,7-10-23)13-22-11-8-19-14-22/h1-5,8,11-12,14,26H,6-7,9-10,13H2
• InChIKey: LEXRIRXTDUZPLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.44500908
• Log P: 0.5107865
• 摩尔折射率: 96.8309 cm^3
• 极化性: 36.657608 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.251575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.019481929

Provided by Chembridge

• Log P: -0.57
• LOG S: -2.59
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1