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

• ChemBase编号: 831074
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(CN(C(=O)CCCc2c[nH]nc2)CC1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C20H28N4O2/c1-20(2)15-23(19(25)6-4-5-16-13-21-22-14-16)11-12-24(20)17-7-9-18(26-3)10-8-17/h7-10,13-14H,4-6,11-12,15H2,1-3H3,(H,21,22)
• InChIKey: HNRHLPKXBGDWMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7084904
• LogD (pH = 7.4): 2.7222667
• Log P: 2.7224452
• 摩尔折射率: 103.9394 cm^3
• 极化性: 39.28092 Å^3
• 极化表面积: 61.46 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: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.93
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6