3-{2-oxo-2-[4-(thian-4-yl)piperazin-1-yl]ethyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 496602
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: C1(=O)NC(CC(=O)N2CCN(CC2)C2CCSCC2)c2c1cccc2
• Canonical SMILES: O=C(N1CCN(CC1)C1CCSCC1)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C19H25N3O2S/c23-18(13-17-15-3-1-2-4-16(15)19(24)20-17)22-9-7-21(8-10-22)14-5-11-25-12-6-14/h1-4,14,17H,5-13H2,(H,20,24)
• InChIKey: SZBGMLVVFVECIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[4-(thian-4-yl)piperazin-1-yl]ethyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-{2-oxo-2-[4-(thian-4-yl)piperazin-1-yl]ethyl}-2,3-dihydroisoindol-1-one
• 别名: 3-{2-oxo-2-[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]ethyl}isoindolin-1-one

理论计算性质

JChem

• 极化性: 38.867397 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.244254
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4611801
• LogD (pH = 7.4): 0.28965873
• Log P: 0.91374195
• 摩尔折射率: 101.1607 cm^3

Provided by Chembridge

• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.53