1-(4-methoxyphenyl)-2,2-dimethyl-4-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperazine

• ChemBase编号: 476499
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C1(C(=O)N2CC(N(CC2)c2ccc(cc2)OC)(C)C)(CC1)Cn1nccc1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C21H28N4O2/c1-20(2)15-23(13-14-25(20)17-5-7-18(27-3)8-6-17)19(26)21(9-10-21)16-24-12-4-11-22-24/h4-8,11-12H,9-10,13-16H2,1-3H3
• InChIKey: CXJBNYLUEKQPQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperazine
• IUPAC传统名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperazine
• 别名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6555636
• LogD (pH = 7.4): 2.669328
• Log P: 2.6695063
• 摩尔折射率: 116.7031 cm^3
• 极化性: 40.395855 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.62
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5