5-[(4-methylpiperazin-1-yl)methyl]-N-(1-phenylbutyl)furan-2-carboxamide

• ChemBase编号: 723663
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(C(=O)NC(c2ccccc2)CCC)oc(cc1)CN1CCN(CC1)C
• Canonical SMILES: CCCC(c1ccccc1)NC(=O)c1ccc(o1)CN1CCN(CC1)C
• InChI: InChI=1S/C21H29N3O2/c1-3-7-19(17-8-5-4-6-9-17)22-21(25)20-11-10-18(26-20)16-24-14-12-23(2)13-15-24/h4-6,8-11,19H,3,7,12-16H2,1-2H3,(H,22,25)
• InChIKey: MIZVOOLZGWKRSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-methylpiperazin-1-yl)methyl]-N-(1-phenylbutyl)furan-2-carboxamide
• IUPAC传统名: 5-[(4-methylpiperazin-1-yl)methyl]-N-(1-phenylbutyl)furan-2-carboxamide
• 别名: 5-[(4-methyl-1-piperazinyl)methyl]-N-(1-phenylbutyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.997644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7297427
• LogD (pH = 7.4): 2.439038
• Log P: 2.9244654
• 摩尔折射率: 105.0507 cm^3
• 极化性: 40.36159 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -2.99
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 5