1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-4-(piperidine-1-carbonyl)piperidine

• ChemBase编号: 835656
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCC(CC1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C20H32N4O3/c1-3-27-14-13-24-18(15-16(2)21-24)20(26)23-11-7-17(8-12-23)19(25)22-9-5-4-6-10-22/h15,17H,3-14H2,1-2H3
• InChIKey: RMOYUQBALYCBMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-4-(piperidine-1-carbonyl)piperidine
• IUPAC传统名: 1-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]-4-(piperidine-1-carbonyl)piperidine
• 别名: 1-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-4-(1-piperidinylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6240812
• LogD (pH = 7.4): 0.624187
• Log P: 0.6241883
• 摩尔折射率: 116.2338 cm^3
• 极化性: 39.757877 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 0.19
• LOG S: -3.42
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6