4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(1-methylpiperidine-3-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 332849
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(C(=O)C2CN(CCC2)C)CC1
• Canonical SMILES: CN1CCCC(C1)C(=O)N1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C20H32N4O3/c1-19(2,3)16-7-11-24(21-16)20(18(26)27)8-12-23(13-9-20)17(25)15-6-5-10-22(4)14-15/h7,11,15H,5-6,8-10,12-14H2,1-4H3,(H,26,27)
• InChIKey: RHEOBADCZAFRGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(1-methylpiperidine-3-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-tert-butylpyrazol-1-yl)-1-(1-methylpiperidine-3-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(1-methylpiperidin-3-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6473303
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.80091137
• LogD (pH = 7.4): -0.8035929
• Log P: -0.7976257
• 摩尔折射率: 114.6743 cm^3
• 极化性: 40.171787 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.83
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4