N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 508852
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1c(cc([nH]1)CNC(=O)C1CN(C(=O)CC1)CCc1ccccc1)C(C)(C)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccc1)NCc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C22H30N4O2/c1-22(2,3)19-13-18(24-25-19)14-23-21(28)17-9-10-20(27)26(15-17)12-11-16-7-5-4-6-8-16/h4-8,13,17H,9-12,14-15H2,1-3H3,(H,23,28)(H,24,25)
• InChIKey: QLLATGFOMSGYIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-6-oxo-1-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.37915
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7761567
• LogD (pH = 7.4): 2.776713
• Log P: 2.77672
• 摩尔折射率: 110.3994 cm^3
• 极化性: 42.27436 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.98
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7