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

• ChemBase编号: 670324
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(nnn(c1)CC1CN(Cc2ccc(NC(=O)C)cc2)CCC1)C(=O)O
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C18H23N5O3/c1-13(24)19-16-6-4-14(5-7-16)9-22-8-2-3-15(10-22)11-23-12-17(18(25)26)20-21-23/h4-7,12,15H,2-3,8-11H2,1H3,(H,19,24)(H,25,26)
• InChIKey: PRGDDJIMQIGRIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(4-acetamidophenyl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-({1-[(4-acetamidophenyl)methyl]piperidin-3-yl}methyl)-1,2,3-triazole-4-carboxylic acid
• 别名: 1-({1-[4-(acetylamino)benzyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8894858
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1767708
• LogD (pH = 7.4): -1.1869307
• Log P: -1.1764766
• 摩尔折射率: 109.8485 cm^3
• 极化性: 36.717735 Å^3
• 极化表面积: 100.35 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: 2
• Log P: -0.8
• LOG S: -2.44
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 6