2-{2-[3-(diethylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 441741
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)c1nccc(n1)c1nccc(c1)C(=O)O)CC
• InChI: InChI=1S/C20H25N5O3/c1-3-24(4-2)18(26)15-6-5-11-25(13-15)20-22-10-8-16(23-20)17-12-14(19(27)28)7-9-21-17/h7-10,12,15H,3-6,11,13H2,1-2H3,(H,27,28)
• InChIKey: BCURSKPPAYNVDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(diethylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[3-(diethylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• 别名: 2-(2-{3-[(diethylamino)carbonyl]piperidin-1-yl}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6465871
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.37071532
• LogD (pH = 7.4): -1.0687734
• Log P: 1.9933773
• 摩尔折射率: 105.9291 cm^3
• 极化性: 40.967445 Å^3
• 极化表面积: 99.52 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: 1
• Log P: 2.27
• LOG S: -3.93
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 6