2-{4-[4-(3-methylbutyl)-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl}pyridine-3-carboxylic acid

• ChemBase编号: 404526
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: N1C(=O)C(NC1=O)(CCC(C)C)C1CCN(c2c(C(=O)O)cccn2)CC1
• Canonical SMILES: CC(CCC1(NC(=O)NC1=O)C1CCN(CC1)c1ncccc1C(=O)O)C
• InChI: InChI=1S/C19H26N4O4/c1-12(2)5-8-19(17(26)21-18(27)22-19)13-6-10-23(11-7-13)15-14(16(24)25)4-3-9-20-15/h3-4,9,12-13H,5-8,10-11H2,1-2H3,(H,24,25)(H2,21,22,26,27)
• InChIKey: VHLPSIPZAISKNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(3-methylbutyl)-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{4-[4-(3-methylbutyl)-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl}pyridine-3-carboxylic acid
• 别名: 2-{4-[4-(3-methylbutyl)-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.4451861
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.6385995
• LogD (pH = 7.4): -0.19252743
• Log P: 0.67797816
• 摩尔折射率: 99.9597 cm^3
• 极化性: 37.870842 Å^3
• 极化表面积: 111.63 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: 3
• Log P: 1.68
• LOG S: -3.37
• 极化表面积: 111.63 Å^2
• 可自由旋转的化学键: 6