1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 785865
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)C(n2nccc2)CC)CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: CCC(C(=O)N1CCN(C(C1)(C)C)c1ccc(cc1)OC)n1cccn1
• InChI: InChI=1S/C20H28N4O2/c1-5-18(24-12-6-11-21-24)19(25)22-13-14-23(20(2,3)15-22)16-7-9-17(26-4)10-8-16/h6-12,18H,5,13-15H2,1-4H3
• InChIKey: FLBMXYIGVYFZQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-(pyrazol-1-yl)butan-1-one
• 别名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-[2-(1H-pyrazol-1-yl)butanoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.874596
• LogD (pH = 7.4): 2.8883276
• Log P: 2.8885055
• 摩尔折射率: 113.7483 cm^3
• 极化性: 39.281563 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: 2.74
• LOG S: -4.14
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5