1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-4-(piperidine-1-carbonyl)piperidine

• ChemBase编号: 614015
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1CCC(CC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C18H28N4O2/c1-3-22-14(2)13-16(19-22)18(24)21-11-7-15(8-12-21)17(23)20-9-5-4-6-10-20/h13,15H,3-12H2,1-2H3
• InChIKey: WTUVBCXSNYNIFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-4-(piperidine-1-carbonyl)piperidine
• IUPAC传统名: 1-(1-ethyl-5-methylpyrazole-3-carbonyl)-4-(piperidine-1-carbonyl)piperidine
• 别名: 1-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]-4-(1-piperidinylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2051997
• LogD (pH = 7.4): 1.2052041
• Log P: 1.2052042
• 摩尔折射率: 105.499 cm^3
• 极化性: 35.373817 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.18
• LOG S: -3.09
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3