2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase编号: 588922
• 分子式: C24H27N5O3
• 平均质量: 433.50288
• 单一同位素质量: 433.21138975
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCn1nccc1)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)NCCn1cccn1
• InChI: InChI=1S/C24H27N5O3/c30-23(25-12-15-29-13-5-10-27-29)17-22-24(31)26-11-14-28(22)18-19-6-4-9-21(16-19)32-20-7-2-1-3-8-20/h1-10,13,16,22H,11-12,14-15,17-18H2,(H,25,30)(H,26,31)
• InChIKey: INKOKGAQFFSXHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-[2-(pyrazol-1-yl)ethyl]acetamide
• 别名: 2-[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.568963
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0193354
• LogD (pH = 7.4): 1.690432
• Log P: 1.7113883
• 摩尔折射率: 131.9166 cm^3
• 极化性: 46.84552 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.57
• LOG S: -3.47
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 9