1-{4-[(5-ethylfuran-2-yl)methyl]piperazine-2-carbonyl}-4-methylpiperazine

• ChemBase编号: 750451
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: C1(C(=O)N2CCN(CC2)C)NCCN(C1)Cc1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)CN1CCNC(C1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C17H28N4O2/c1-3-14-4-5-15(23-14)12-20-7-6-18-16(13-20)17(22)21-10-8-19(2)9-11-21/h4-5,16,18H,3,6-13H2,1-2H3
• InChIKey: URAJCYVDOKGVKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(5-ethylfuran-2-yl)methyl]piperazine-2-carbonyl}-4-methylpiperazine
• IUPAC传统名: 1-{4-[(5-ethylfuran-2-yl)methyl]piperazine-2-carbonyl}-4-methylpiperazine
• 别名: 1-[(5-ethyl-2-furyl)methyl]-3-[(4-methyl-1-piperazinyl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5702999
• LogD (pH = 7.4): -0.5907935
• Log P: 0.33851328
• 摩尔折射率: 90.9163 cm^3
• 极化性: 35.38528 Å^3
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.54
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 4