1-(cyclohexylmethyl)-6-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 488028
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCn1nccc1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCCn1cccn1
• InChI: InChI=1S/C18H28N4O2/c23-17-8-7-16(14-21(17)13-15-5-2-1-3-6-15)18(24)19-10-12-22-11-4-9-20-22/h4,9,11,15-16H,1-3,5-8,10,12-14H2,(H,19,24)
• InChIKey: DVNXWXAEPMDORY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-6-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-6-oxo-N-[2-(pyrazol-1-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-6-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.611083
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2277522
• LogD (pH = 7.4): 1.2278833
• Log P: 1.227885
• 摩尔折射率: 103.2978 cm^3
• 极化性: 35.732563 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.16
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6