1-{[1-(5-methyl-1,3-benzoxazol-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 752086
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(nc2c(o1)ccc(c2)C)N1CC(Cn2nnc(c2)C(=O)O)CCC1
• Canonical SMILES: Cc1ccc2c(c1)nc(o2)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C17H19N5O3/c1-11-4-5-15-13(7-11)18-17(25-15)21-6-2-3-12(8-21)9-22-10-14(16(23)24)19-20-22/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,23,24)
• InChIKey: DCHXACMSRHMYCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(5-methyl-1,3-benzoxazol-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-{[1-(5-methyl-1,3-benzoxazol-2-yl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxylic acid
• 别名: 1-{[1-(5-methyl-1,3-benzoxazol-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0272331
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5877457
• LogD (pH = 7.4): -0.44358453
• Log P: 3.028038
• 摩尔折射率: 102.051 cm^3
• 极化性: 34.860775 Å^3
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.71
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 4