1-({1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 374955
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: c1(nnn(c1)CC1CN(C(=O)C2(COC)CCC2)CCC1)C(=O)O
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C16H24N4O4/c1-24-11-16(5-3-6-16)15(23)19-7-2-4-12(8-19)9-20-10-13(14(21)22)17-18-20/h10,12H,2-9,11H2,1H3,(H,21,22)
• InChIKey: OXVVPGSCDICVBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-({1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-3-yl}methyl)-1,2,3-triazole-4-carboxylic acid
• 别名: 1-[(1-{[1-(methoxymethyl)cyclobutyl]carbonyl}piperidin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0248597
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4780859
• LogD (pH = 7.4): -2.5093744
• Log P: 0.9622557
• 摩尔折射率: 97.6712 cm^3
• 极化性: 33.099182 Å^3
• 极化表面积: 97.55 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: 6
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.39
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 6