4-(4-methyl-1H-pyrazol-1-yl)-1-[2-(pyrrolidin-1-yl)butanoyl]piperidine-4-carboxylic acid

• ChemBase编号: 589734
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)C(N2CCCC2)CC)CC1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)(C(=O)O)n1ncc(c1)C)N1CCCC1
• InChI: InChI=1S/C18H28N4O3/c1-3-15(20-8-4-5-9-20)16(23)21-10-6-18(7-11-21,17(24)25)22-13-14(2)12-19-22/h12-13,15H,3-11H2,1-2H3,(H,24,25)
• InChIKey: MFKRXXUZCZFSBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-[2-(pyrrolidin-1-yl)butanoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-methylpyrazol-1-yl)-1-[2-(pyrrolidin-1-yl)butanoyl]piperidine-4-carboxylic acid
• 别名: 4-(4-methyl-1H-pyrazol-1-yl)-1-(2-pyrrolidin-1-ylbutanoyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.585226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4706894
• LogD (pH = 7.4): -1.485208
• Log P: -1.4682302
• 摩尔折射率: 105.8372 cm^3
• 极化性: 36.50471 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: -3.36
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5