4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 702581
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H26N4O3/c1-14-18(15(2)22-21-14)8-9-19(25)24-11-10-23(20(26)13-24)12-16-4-6-17(27-3)7-5-16/h4-7H,8-13H2,1-3H3,(H,21,22)
• InChIKey: UAXKACCAEBTYPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-1-(4-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.194369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8413308
• LogD (pH = 7.4): 0.84471416
• Log P: 0.8447575
• 摩尔折射率: 103.8178 cm^3
• 极化性: 39.205418 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.25
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6