4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[2-(dimethylamino)propanoyl]piperidine-4-carboxylic acid

• ChemBase编号: 778057
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(C(=O)C(N(C)C)C)CC1
• Canonical SMILES: CN(C(C(=O)N1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C)C)C
• InChI: InChI=1S/C18H30N4O3/c1-13(20(5)6)15(23)21-11-8-18(9-12-21,16(24)25)22-10-7-14(19-22)17(2,3)4/h7,10,13H,8-9,11-12H2,1-6H3,(H,24,25)
• InChIKey: OYVGEPZOJCZKSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[2-(dimethylamino)propanoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-tert-butylpyrazol-1-yl)-1-[2-(dimethylamino)propanoyl]piperidine-4-carboxylic acid
• 别名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(N,N-dimethylalanyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8502285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.965246
• LogD (pH = 7.4): -1.0742184
• Log P: -0.96357477
• 摩尔折射率: 107.0249 cm^3
• 极化性: 37.220432 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.38
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5