N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide

• ChemBase编号: 703064
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: C(C1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O)C(=O)N(Cc1n[nH]c(c1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1n[nH]c(c1)C)C)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C25H29N5O3/c1-18-13-20(28-27-18)17-29(2)24(31)15-23-25(32)26-11-12-30(23)16-19-7-6-10-22(14-19)33-21-8-4-3-5-9-21/h3-10,13-14,23H,11-12,15-17H2,1-2H3,(H,26,32)(H,27,28)
• InChIKey: XCYLMQYMJFVPIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• 别名: N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.537575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.323683
• LogD (pH = 7.4): 1.9942504
• Log P: 2.0151737
• 摩尔折射率: 126.7484 cm^3
• 极化性: 48.605118 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.47
• LOG S: -3.26
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 8