1-{[2-(5-methylfuran-2-yl)phenyl]methyl}-4-(thian-4-yl)piperazine

• ChemBase编号: 498740
• 分子式: C21H28N2OS
• 平均质量: 356.52482
• 单一同位素质量: 356.19223453
• SMILES: c1(oc(cc1)C)c1c(CN2CCN(C3CCSCC3)CC2)cccc1
• Canonical SMILES: Cc1ccc(o1)c1ccccc1CN1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C21H28N2OS/c1-17-6-7-21(24-17)20-5-3-2-4-18(20)16-22-10-12-23(13-11-22)19-8-14-25-15-9-19/h2-7,19H,8-16H2,1H3
• InChIKey: PANXIWMIYMCVAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(5-methylfuran-2-yl)phenyl]methyl}-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-{[2-(5-methylfuran-2-yl)phenyl]methyl}-4-(thian-4-yl)piperazine
• 别名: 1-[2-(5-methyl-2-furyl)benzyl]-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): 0.28915316
• LogD (pH = 7.4): 1.8541564
• Log P: 3.5214558
• 摩尔折射率: 107.7807 cm^3
• 极化性: 43.042706 Å^3
• 极化表面积: 19.62 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: 3
• 质子供体: 0
• Log P: 3.54
• LOG S: -3.81
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 4