6-{4-[2-(methylsulfanyl)phenyl]piperazin-1-yl}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide

• ChemBase编号: 128120
• 分子式: C27H37N3OS
• 平均质量: 451.66718
• 单一同位素质量: 451.26573382
• SMILES: c1cccc2c1CCCC2NC(=O)CCCCCN1CCN(CC1)c1ccccc1SC
• Canonical SMILES: CSc1ccccc1N1CCN(CC1)CCCCCC(=O)NC1CCCc2c1cccc2
• InChI: InChI=1S/C27H37N3OS/c1-32-26-15-7-6-14-25(26)30-20-18-29(19-21-30)17-8-2-3-16-27(31)28-24-13-9-11-22-10-4-5-12-23(22)24/h4-7,10,12,14-15,24H,2-3,8-9,11,13,16-21H2,1H3,(H,28,31)
• InChIKey: JNBBJUHCODFLEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[2-(methylsulfanyl)phenyl]piperazin-1-yl}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
• IUPAC传统名: 6-{4-[2-(methylsulfanyl)phenyl]piperazin-1-yl}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
• 别名: LP-44

登记号

• CAS号: 824958-12-5
• PubChem SID: 162222434
• PubChem CID: 11224758
• 维基百科标题: LP-44

理论计算性质

• Acid pKa: 15.887763
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.036476
• LogD (pH = 7.4): 4.8074718
• Log P: 5.5794206
• 摩尔折射率: 137.5499 cm^3
• 极化性: 52.95718 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false