4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine

• ChemBase编号: 536009
• 分子式: C15H24N6O
• 平均质量: 304.39066
• 单一同位素质量: 304.20115942
• SMILES: n1nc(cn1CC1CCN(Cc2n[nH]c(c2)C)CC1)COC
• Canonical SMILES: COCc1nnn(c1)CC1CCN(CC1)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C15H24N6O/c1-12-7-14(17-16-12)9-20-5-3-13(4-6-20)8-21-10-15(11-22-2)18-19-21/h7,10,13H,3-6,8-9,11H2,1-2H3,(H,16,17)
• InChIKey: KEMLVQMPKQXZJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine
• IUPAC传统名: 4-{[4-(methoxymethyl)-1,2,3-triazol-1-yl]methyl}-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine
• 别名: 4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.485289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.252232
• LogD (pH = 7.4): 0.3995565
• Log P: 0.7745758
• 摩尔折射率: 97.5599 cm^3
• 极化性: 32.416443 Å^3
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -1.79
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 6