2-{[3-(diethylcarbamoyl)piperidin-1-yl]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 682732
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C(=O)(C1CN(Cc2c(C(=O)O)cccn2)CCC1)N(CC)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1ncccc1C(=O)O)CC
• InChI: InChI=1S/C17H25N3O3/c1-3-20(4-2)16(21)13-7-6-10-19(11-13)12-15-14(17(22)23)8-5-9-18-15/h5,8-9,13H,3-4,6-7,10-12H2,1-2H3,(H,22,23)
• InChIKey: RZMBXZVZPBPVHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(diethylcarbamoyl)piperidin-1-yl]methyl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[3-(diethylcarbamoyl)piperidin-1-yl]methyl}pyridine-3-carboxylic acid
• 别名: 2-({3-[(diethylamino)carbonyl]piperidin-1-yl}methyl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.1702743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7008795
• LogD (pH = 7.4): -1.79589
• Log P: -1.7028338
• 摩尔折射率: 88.5185 cm^3
• 极化性: 34.031075 Å^3
• 极化表面积: 73.74 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: 5
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.31
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6