N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-(cyclohexylmethyl)-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 446557
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2cc(n[nH]2)C(C)(C)C)C)C1)CC1CCCCC1
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)C(C)(C)C)C)C1CCC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C22H36N4O2/c1-22(2,3)19-12-18(23-24-19)15-25(4)21(28)17-10-11-20(27)26(14-17)13-16-8-6-5-7-9-16/h12,16-17H,5-11,13-15H2,1-4H3,(H,23,24)
• InChIKey: HHNQRUGHVSQWBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.413524
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1009824
• LogD (pH = 7.4): 3.101538
• Log P: 3.101545
• 摩尔折射率: 111.6735 cm^3
• 极化性: 43.004406 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: 3.02
• LOG S: -4.61
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6