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

• ChemBase编号: 511537
• 分子式: C20H25N5O4
• 平均质量: 399.4436
• 单一同位素质量: 399.19065431
• SMILES: c1(nnn(c1)CC1CN(C(=O)c2cc(NC(=O)C(C)C)ccc2)CCC1)C(=O)O
• Canonical SMILES: O=C(C(C)C)Nc1cccc(c1)C(=O)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C20H25N5O4/c1-13(2)18(26)21-16-7-3-6-15(9-16)19(27)24-8-4-5-14(10-24)11-25-12-17(20(28)29)22-23-25/h3,6-7,9,12-14H,4-5,8,10-11H2,1-2H3,(H,21,26)(H,28,29)
• InChIKey: NPHFKLNJZUGGET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0246055
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.2854126
• LogD (pH = 7.4): -1.3167022
• Log P: 2.1549282
• 摩尔折射率: 119.379 cm^3
• 极化性: 39.991966 Å^3
• 极化表面积: 117.42 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: 1.5
• LOG S: -3.39
• 极化表面积: 117.42 Å^2
• 可自由旋转的化学键: 6