2-[4-(1,4-dithiepan-6-yl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 477845
• 分子式: C18H27FN2OS2
• 平均质量: 370.5481832
• 单一同位素质量: 370.15488371
• SMILES: N1(Cc2c(F)cccc2)C(CN(C2CSCCSC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)C1CSCCSC1
• InChI: InChI=1S/C18H27FN2OS2/c19-18-4-2-1-3-15(18)11-20-6-7-21(12-16(20)5-8-22)17-13-23-9-10-24-14-17/h1-4,16-17,22H,5-14H2
• InChIKey: HQVOYNDFOJNJQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1,4-dithiepan-6-yl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(1,4-dithiepan-6-yl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(1,4-dithiepan-6-yl)-1-(2-fluorobenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4621404
• LogD (pH = 7.4): 1.3073769
• Log P: 2.2876985
• 摩尔折射率: 104.0545 cm^3
• 极化性: 40.413292 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -2.01
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5