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

• ChemBase编号: 506329
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: c1(n(ncc1)C1CCN(C(Cc2ccc(cc2)C)C)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: Cc1ccc(cc1)CC(N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)C
• InChI: InChI=1S/C23H34N4O/c1-17-6-8-19(9-7-17)16-18(2)26-14-11-20(12-15-26)27-21(10-13-24-27)25-22(28)23(3,4)5/h6-10,13,18,20H,11-12,14-16H2,1-5H3,(H,25,28)
• InChIKey: BNUXRVLDNNQROD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.378486
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.179093
• LogD (pH = 7.4): 2.6202576
• Log P: 4.4975805
• 摩尔折射率: 127.0588 cm^3
• 极化性: 44.282578 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.88
• LOG S: -5.17
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6