N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide

• ChemBase编号: 710678
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C(C1C(=O)NCCN1CCc1ccccc1)C(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)CC1N(CCNC1=O)CCc1ccccc1)C
• InChI: InChI=1S/C21H29N5O2/c1-24(11-8-18-15-23-25(2)16-18)20(27)14-19-21(28)22-10-13-26(19)12-9-17-6-4-3-5-7-17/h3-7,15-16,19H,8-14H2,1-2H3,(H,22,28)
• InChIKey: VUINVJNAVDWXGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• 别名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.128739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48930475
• LogD (pH = 7.4): 0.81287056
• Log P: 0.9348518
• 摩尔折射率: 120.6061 cm^3
• 极化性: 41.887295 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 1.63
• LOG S: -2.38
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8