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

• ChemBase编号: 770593
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: S(=O)(=O)(N1CC(Cn2nnc(c2)C(=O)O)CCC1)CCc1ccncc1
• Canonical SMILES: OC(=O)c1nnn(c1)CC1CCCN(C1)S(=O)(=O)CCc1ccncc1
• InChI: InChI=1S/C16H21N5O4S/c22-16(23)15-12-20(19-18-15)10-14-2-1-8-21(11-14)26(24,25)9-5-13-3-6-17-7-4-13/h3-4,6-7,12,14H,1-2,5,8-11H2,(H,22,23)
• InChIKey: MDNYZZXXGAAZRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0204828
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4660616
• LogD (pH = 7.4): -2.9542487
• Log P: -0.9080499
• 摩尔折射率: 105.5796 cm^3
• 极化性: 36.738125 Å^3
• 极化表面积: 118.28 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: 7
• 质子供体: 1
• Log P: 0.06
• LOG S: -2.02
• 极化表面积: 118.28 Å^2
• 可自由旋转的化学键: 6