2,2-dimethyl-N-(1-{1-[2-(2-methylphenyl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide

• ChemBase编号: 436211
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cc2c(C)cccc2)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)Cc1ccccc1C
• InChI: InChI=1S/C22H30N4O2/c1-16-7-5-6-8-17(16)15-20(27)25-13-10-18(11-14-25)26-19(9-12-23-26)24-21(28)22(2,3)4/h5-9,12,18H,10-11,13-15H2,1-4H3,(H,24,28)
• InChIKey: RDAMKIOOKQMEIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-(1-{1-[2-(2-methylphenyl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide
• IUPAC传统名: 2,2-dimethyl-N-(2-{1-[2-(2-methylphenyl)acetyl]piperidin-4-yl}pyrazol-3-yl)propanamide
• 别名: 2,2-dimethyl-N-(1-{1-[(2-methylphenyl)acetyl]-4-piperidinyl}-1H-pyrazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.3784485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1290314
• LogD (pH = 7.4): 3.129104
• Log P: 3.1291053
• 摩尔折射率: 122.2655 cm^3
• 极化性: 42.269714 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 3.77
• LOG S: -5.79
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5