2,2-dimethyl-N-(1-{1-[1-(6-methylpyridin-2-yl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide

• ChemBase编号: 536493
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1(n(ncc1)C1CCN(C(Cc2nc(ccc2)C)C)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: CC(N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)Cc1cccc(n1)C
• InChI: InChI=1S/C22H33N5O/c1-16-7-6-8-18(24-16)15-17(2)26-13-10-19(11-14-26)27-20(9-12-23-27)25-21(28)22(3,4)5/h6-9,12,17,19H,10-11,13-15H2,1-5H3,(H,25,28)
• InChIKey: KIRKHPIAEKEHKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-(1-{1-[1-(6-methylpyridin-2-yl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide
• IUPAC传统名: 2,2-dimethyl-N-(2-{1-[1-(6-methylpyridin-2-yl)propan-2-yl]piperidin-4-yl}pyrazol-3-yl)propanamide
• 别名: 2,2-dimethyl-N-(1-{1-[1-methyl-2-(6-methyl-2-pyridinyl)ethyl]-4-piperidinyl}-1H-pyrazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.378461
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13511604
• LogD (pH = 7.4): 1.5961654
• Log P: 2.9276803
• 摩尔折射率: 123.8744 cm^3
• 极化性: 43.37648 Å^3
• 极化表面积: 63.05 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: 2.39
• LOG S: -4.68
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6