1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-4-(thian-4-yl)piperazine

• ChemBase编号: 728465
• 分子式: C21H29FN2OS
• 平均质量: 376.5311632
• 单一同位素质量: 376.19846278
• SMILES: C1(C(C1)(C)C)(C(=O)N1CCN(CC1)C1CCSCC1)c1ccc(cc1)F
• Canonical SMILES: O=C(C1(CC1(C)C)c1ccc(cc1)F)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C21H29FN2OS/c1-20(2)15-21(20,16-3-5-17(22)6-4-16)19(25)24-11-9-23(10-12-24)18-7-13-26-14-8-18/h3-6,18H,7-15H2,1-2H3
• InChIKey: QHHHTMKSLKOJHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-4-(thian-4-yl)piperazine
• 别名: 1-{[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}-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): 1.0835543
• LogD (pH = 7.4): 2.8032765
• Log P: 3.3162262
• 摩尔折射率: 105.9978 cm^3
• 极化性: 41.20891 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.78
• LOG S: -5.17
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3