1-[3-(5-methylfuran-2-yl)benzoyl]-4-(thian-4-yl)piperazine

• ChemBase编号: 758192
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: C(=O)(N1CCN(CC1)C1CCSCC1)c1cc(c2oc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)C(=O)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C21H26N2O2S/c1-16-5-6-20(25-16)17-3-2-4-18(15-17)21(24)23-11-9-22(10-12-23)19-7-13-26-14-8-19/h2-6,15,19H,7-14H2,1H3
• InChIKey: PRJVAWSUAIGRFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-methylfuran-2-yl)benzoyl]-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-[3-(5-methylfuran-2-yl)benzoyl]-4-(thian-4-yl)piperazine
• 别名: 1-[3-(5-methyl-2-furyl)benzoyl]-4-(tetrahydro-2H-thiopyran-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.69733447
• LogD (pH = 7.4): 2.402482
• Log P: 2.8780513
• 摩尔折射率: 108.1098 cm^3
• 极化性: 42.455563 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.44
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3