3-{1-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide

• ChemBase编号: 339404
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C23H34N4O3/c1-18-21(23(29)27(25(18)2)20-7-5-4-6-8-20)17-26-14-11-19(12-15-26)9-10-22(28)24-13-16-30-3/h4-8,19H,9-17H2,1-3H3,(H,24,28)
• InChIKey: RUBCUSDAMVWEJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.92002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.096588
• LogD (pH = 7.4): -0.5168529
• Log P: 1.1185365
• 摩尔折射率: 119.5958 cm^3
• 极化性: 45.69393 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.31
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 8