4-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 609974
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C20H26N4O2/c1-22-20(16-5-6-16)17(11-21-22)13-23-9-10-24(19(25)14-23)12-15-3-7-18(26-2)8-4-15/h3-4,7-8,11,16H,5-6,9-10,12-14H2,1-2H3
• InChIKey: XLYORBJIGPMXPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.93176
• LogD (pH = 7.4): 1.4658779
• Log P: 1.479503
• 摩尔折射率: 112.6542 cm^3
• 极化性: 38.77458 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 1.5
• LOG S: -3.06
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6