1-{2-[ethyl(methyl)amino]acetyl}-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase编号: 668137
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(C(=O)CN(CC)C)CC1
• Canonical SMILES: CCN(CC(=O)N1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)C)C
• InChI: InChI=1S/C17H28N4O3/c1-5-19(4)12-15(22)20-10-7-17(8-11-20,16(23)24)21-9-6-14(18-21)13(2)3/h6,9,13H,5,7-8,10-12H2,1-4H3,(H,23,24)
• InChIKey: LYGCLYLLOHWOMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[ethyl(methyl)amino]acetyl}-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-{2-[ethyl(methyl)amino]acetyl}-4-(3-isopropylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-{[ethyl(methyl)amino]acetyl}-4-(3-isopropyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6929538
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7379042
• LogD (pH = 7.4): -1.8552015
• Log P: -1.7381163
• 摩尔折射率: 102.7786 cm^3
• 极化性: 35.385723 Å^3
• 极化表面积: 78.67 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: 1.74
• LOG S: -3.14
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6