1-(ethylcarbamoyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 865492
• 分子式: C13H20N4O3
• 平均质量: 280.3229
• 单一同位素质量: 280.15354052
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C13H20N4O3/c1-3-14-12(20)16-6-4-13(5-7-16,11(18)19)17-9-10(2)8-15-17/h8-9H,3-7H2,1-2H3,(H,14,20)(H,18,19)
• InChIKey: XHDZAEXANNLSSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(ethylcarbamoyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(ethylcarbamoyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(ethylamino)carbonyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.898533
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4928446
• LogD (pH = 7.4): -3.0967088
• Log P: 0.121296674
• 摩尔折射率: 84.1713 cm^3
• 极化性: 27.690756 Å^3
• 极化表面积: 87.46 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: 4
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.05
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 3