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

• ChemBase编号: 521635
• 分子式: C13H21N5O5S
• 平均质量: 359.40134
• 单一同位素质量: 359.1263398
• SMILES: S(=O)(=O)(N1CC(Cn2nnc(c2)C(=O)O)CCC1)N1CCOCC1
• Canonical SMILES: OC(=O)c1nnn(c1)CC1CCCN(C1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C13H21N5O5S/c19-13(20)12-10-16(15-14-12)8-11-2-1-3-18(9-11)24(21,22)17-4-6-23-7-5-17/h10-11H,1-9H2,(H,19,20)
• InChIKey: LMRNLWJVNKMEGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0245564
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -3.3529832
• LogD (pH = 7.4): -4.384273
• Log P: -0.9126427
• 摩尔折射率: 95.8877 cm^3
• 极化性: 33.3257 Å^3
• 极化表面积: 117.86 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: 7
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.77
• 极化表面积: 117.86 Å^2
• 可自由旋转的化学键: 3