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

• ChemBase编号: 701548
• 分子式: C15H22N4O4
• 平均质量: 322.35958
• 单一同位素质量: 322.1641052
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C15H22N4O4/c1-12-10-16-19(11-12)15(13(20)21)2-4-17(5-3-15)14(22)18-6-8-23-9-7-18/h10-11H,2-9H2,1H3,(H,20,21)
• InChIKey: WPZDCPBHUMJMPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-methylpyrazol-1-yl)-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(4-methyl-1H-pyrazol-1-yl)-1-(morpholin-4-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.812699
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9281274
• LogD (pH = 7.4): -3.4905436
• Log P: -0.23033567
• 摩尔折射率: 93.3939 cm^3
• 极化性: 31.37471 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.08
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 2