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

• ChemBase编号: 475310
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCC(=O)c2ccccc2)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)CCC(=O)c1ccccc1
• InChI: InChI=1S/C23H30N4O3/c1-23(2,3)22(30)25-20-11-14-24-27(20)18-12-15-26(16-13-18)21(29)10-9-19(28)17-7-5-4-6-8-17/h4-8,11,14,18H,9-10,12-13,15-16H2,1-3H3,(H,25,30)
• InChIKey: GXESDVZFEXVVFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.367388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.360372
• LogD (pH = 7.4): 2.3604445
• Log P: 2.360446
• 摩尔折射率: 127.2128 cm^3
• 极化性: 44.250435 Å^3
• 极化表面积: 84.3 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: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -5.4
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7