ethyl 4-[3-(1-methyl-1H-pyrazol-5-yl)propanamido]piperidine-1-carboxylate

• ChemBase编号: 385195
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: N1(C(=O)OCC)CCC(NC(=O)CCc2n(ncc2)C)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)CCc1ccnn1C
• InChI: InChI=1S/C15H24N4O3/c1-3-22-15(21)19-10-7-12(8-11-19)17-14(20)5-4-13-6-9-16-18(13)2/h6,9,12H,3-5,7-8,10-11H2,1-2H3,(H,17,20)
• InChIKey: JAAHGKYIYYXQHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(1-methyl-1H-pyrazol-5-yl)propanamido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(2-methylpyrazol-3-yl)propanamido]piperidine-1-carboxylate
• 别名: ethyl 4-{[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 15.449061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.106069826
• LogD (pH = 7.4): -0.10595201
• Log P: -0.105950505
• 摩尔折射率: 93.7149 cm^3
• 极化性: 31.588207 Å^3
• 极化表面积: 76.46 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: -0.35
• LOG S: -2.46
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6