N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 514733
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: N1(C(=O)CCC(C(=O)NCc2n[nH]c(c2)C(C)(C)C)C1)CCc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NCc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C21H29N5O2/c1-21(2,3)18-12-17(24-25-18)13-23-20(28)15-7-8-19(27)26(14-15)11-9-16-6-4-5-10-22-16/h4-6,10,12,15H,7-9,11,13-14H2,1-3H3,(H,23,28)(H,24,25)
• InChIKey: QFTWUZPOWAJFCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.648824
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2404023
• LogD (pH = 7.4): 1.2839065
• Log P: 1.2844926
• 摩尔折射率: 107.5145 cm^3
• 极化性: 41.384197 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.0
• LOG S: -4.07
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7