N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide

• ChemBase编号: 578197
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C(C1C(=O)NCCN1CCCc1ccccc1)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)CC1N(CCNC1=O)CCCc1ccccc1)C
• InChI: InChI=1S/C22H29N3O3/c1-17-10-11-19(28-17)16-24(2)21(26)15-20-22(27)23-12-14-25(20)13-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-11,20H,6,9,12-16H2,1-2H3,(H,23,27)
• InChIKey: KTUGRSISZMCFEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• 别名: N-methyl-N-[(5-methyl-2-furyl)methyl]-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.909156
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.35179657
• LogD (pH = 7.4): 1.7579232
• Log P: 1.9227072
• 摩尔折射率: 109.0893 cm^3
• 极化性: 41.94668 Å^3
• 极化表面积: 65.79 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: 4
• 质子供体: 1
• Log P: 3.43
• LOG S: -2.68
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 8