ethyl 4-(cyclopropylmethyl)-1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 460821
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(cc(n[nH]1)c1ccccc1)C(=O)N1CCC(C(=O)OCC)(CC2CC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1[nH]nc(c1)c1ccccc1)CC1CC1
• InChI: InChI=1S/C22H27N3O3/c1-2-28-21(27)22(15-16-8-9-16)10-12-25(13-11-22)20(26)19-14-18(23-24-19)17-6-4-3-5-7-17/h3-7,14,16H,2,8-13,15H2,1H3,(H,23,24)
• InChIKey: WHUFFNUBHNYZNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(cyclopropylmethyl)-1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(cyclopropylmethyl)-1-(5-phenyl-2H-pyrazole-3-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(cyclopropylmethyl)-1-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 9.377027
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3726814
• LogD (pH = 7.4): 3.3683133
• Log P: 3.3727565
• 摩尔折射率: 107.6079 cm^3
• 极化性: 42.32877 Å^3
• 极化表面积: 75.29 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: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -6.03
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5