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

• ChemBase编号: 323218
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(n(ncc1)C1CCN(C(=O)OC)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: COC(=O)N1CCC(CC1)n1nccc1NC(=O)CCOc1ccccc1
• InChI: InChI=1S/C19H24N4O4/c1-26-19(25)22-12-8-15(9-13-22)23-17(7-11-20-23)21-18(24)10-14-27-16-5-3-2-4-6-16/h2-7,11,15H,8-10,12-14H2,1H3,(H,21,24)
• InChIKey: DMYZYOFNBCCMIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[5-(3-phenoxypropanamido)-1H-pyrazol-1-yl]piperidine-1-carboxylate
• IUPAC传统名: methyl 4-[5-(3-phenoxypropanamido)pyrazol-1-yl]piperidine-1-carboxylate
• 别名: methyl 4-{5-[(3-phenoxypropanoyl)amino]-1H-pyrazol-1-yl}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.469342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3549408
• LogD (pH = 7.4): 1.3550138
• Log P: 1.3550152
• 摩尔折射率: 111.0851 cm^3
• 极化性: 38.238464 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.38
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7