1-cyclopropyl-6-oxo-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-N-(propan-2-yl)piperidine-3-carboxamide

• ChemBase编号: 576744
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(CC(C(=O)N(Cc2n[nH]c(c2)c2ccccc2)C(C)C)CCC1=O)C1CC1
• Canonical SMILES: CC(N(C(=O)C1CCC(=O)N(C1)C1CC1)Cc1n[nH]c(c1)c1ccccc1)C
• InChI: InChI=1S/C22H28N4O2/c1-15(2)25(14-18-12-20(24-23-18)16-6-4-3-5-7-16)22(28)17-8-11-21(27)26(13-17)19-9-10-19/h3-7,12,15,17,19H,8-11,13-14H2,1-2H3,(H,23,24)
• InChIKey: WXWQJJYFIMRMLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-6-oxo-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-N-(propan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-isopropyl-6-oxo-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxamide
• 别名: 1-cyclopropyl-N-isopropyl-6-oxo-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.514045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0239508
• LogD (pH = 7.4): 2.0239668
• Log P: 2.024
• 摩尔折射率: 108.6272 cm^3
• 极化性: 42.97501 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.59
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6