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

• ChemBase编号: 854514
• 分子式: C13H21N5O4S
• 平均质量: 343.40194
• 单一同位素质量: 343.13142518
• SMILES: S(=O)(=O)(N1CC(Cn2nnc(c2)C(=O)O)CCC1)N1CCCC1
• Canonical SMILES: OC(=O)c1nnn(c1)CC1CCCN(C1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C13H21N5O4S/c19-13(20)12-10-16(15-14-12)8-11-4-3-7-18(9-11)23(21,22)17-5-1-2-6-17/h10-11H,1-9H2,(H,19,20)
• InChIKey: AJFVMKSSYHGKPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0248039
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.7286844
• LogD (pH = 7.4): -3.7599747
• Log P: -0.28834477
• 摩尔折射率: 94.3542 cm^3
• 极化性: 32.57111 Å^3
• 极化表面积: 108.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.74
• 极化表面积: 108.63 Å^2
• 可自由旋转的化学键: 3