N-[(4-methylphenyl)methyl]-1-(3-propyl-1H-pyrazole-5-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 433189
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N2CCC(C(=O)NCc3ccc(cc3)C)CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCC(CC1)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C21H28N4O2/c1-3-4-18-13-19(24-23-18)21(27)25-11-9-17(10-12-25)20(26)22-14-16-7-5-15(2)6-8-16/h5-8,13,17H,3-4,9-12,14H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: WNHYZKNBUDMEGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methylphenyl)methyl]-1-(3-propyl-1H-pyrazole-5-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[(4-methylphenyl)methyl]-1-(5-propyl-2H-pyrazole-3-carbonyl)piperidine-4-carboxamide
• 别名: N-(4-methylbenzyl)-1-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.769091
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4994917
• LogD (pH = 7.4): 2.497828
• Log P: 2.4996367
• 摩尔折射率: 107.0687 cm^3
• 极化性: 40.14997 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 1.33
• LOG S: -3.02
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6