N-[2-(5-methylfuran-2-yl)ethyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide

• ChemBase编号: 733509
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(=O)NCCc2oc(cc2)C)CC1
• Canonical SMILES: O=C(CCN1CCN(CC1)c1cccc(c1)C)NCCc1ccc(o1)C
• InChI: InChI=1S/C21H29N3O2/c1-17-4-3-5-19(16-17)24-14-12-23(13-15-24)11-9-21(25)22-10-8-20-7-6-18(2)26-20/h3-7,16H,8-15H2,1-2H3,(H,22,25)
• InChIKey: CKCOZEYQKNTUOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylfuran-2-yl)ethyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• IUPAC传统名: N-[2-(5-methylfuran-2-yl)ethyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• 别名: N-[2-(5-methyl-2-furyl)ethyl]-3-[4-(3-methylphenyl)-1-piperazinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.560725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.021707317
• LogD (pH = 7.4): 1.7952241
• Log P: 2.617801
• 摩尔折射率: 106.0994 cm^3
• 极化性: 40.0358 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: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.44
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 7