4-(furan-3-ylmethyl)-3-{2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl}piperazin-2-one

• ChemBase编号: 424420
• 分子式: C20H26N4O3S
• 平均质量: 402.51044
• 单一同位素质量: 402.17256171
• SMILES: C(C1N(Cc2cocc2)CCNC1=O)C(=O)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1cccs1)CC1C(=O)NCCN1Cc1ccoc1
• InChI: InChI=1S/C20H26N4O3S/c25-19(23-8-6-22(7-9-23)14-17-2-1-11-28-17)12-18-20(26)21-4-5-24(18)13-16-3-10-27-15-16/h1-3,10-11,15,18H,4-9,12-14H2,(H,21,26)
• InChIKey: SJUDDUDFFKXVQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-3-ylmethyl)-3-{2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl}piperazin-2-one
• IUPAC传统名: 4-(furan-3-ylmethyl)-3-{2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl}piperazin-2-one
• 别名: 4-(3-furylmethyl)-3-{2-oxo-2-[4-(2-thienylmethyl)-1-piperazinyl]ethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.693646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2063714
• LogD (pH = 7.4): 0.6777705
• Log P: 0.8299158
• 摩尔折射率: 107.6461 cm^3
• 极化性: 41.58363 Å^3
• 极化表面积: 69.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.47
• LOG S: 0.24
• 极化表面积: 69.03 Å^2
• 可自由旋转的化学键: 6