1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-(thian-4-yl)piperazine

• ChemBase编号: 661751
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: C(=O)(N1CCN(CC1)C1CCSCC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C18H24N2O3S/c21-18(14-1-2-16-17(13-14)23-10-9-22-16)20-7-5-19(6-8-20)15-3-11-24-12-4-15/h1-2,13,15H,3-12H2
• InChIKey: JHXPYQFKDLMTNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-(thian-4-yl)piperazine
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-4-(tetrahydro-2H-thiopyran-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7143213
• LogD (pH = 7.4): 0.9960012
• Log P: 1.4841505
• 摩尔折射率: 96.3904 cm^3
• 极化性: 37.180447 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.76
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2