1-{[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 841236
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)C(=O)O)CCC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C20H22N4O4/c1-12-5-6-15-13(2)18(28-17(15)8-12)19(25)23-7-3-4-14(9-23)10-24-11-16(20(26)27)21-22-24/h5-6,8,11,14H,3-4,7,9-10H2,1-2H3,(H,26,27)
• InChIKey: AMRIEXPQYSVAGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-{[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxylic acid
• 别名: 1-({1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0243986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33932257
• LogD (pH = 7.4): -0.6919673
• Log P: 2.7796628
• 摩尔折射率: 114.1156 cm^3
• 极化性: 39.292404 Å^3
• 极化表面积: 101.46 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: 2.73
• LOG S: -4.32
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4