2-[4-(1,4-dithiepan-6-yl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 402653
• 分子式: C20H32N2O2S2
• 平均质量: 396.61028
• 单一同位素质量: 396.19052027
• SMILES: N1(CC(N(Cc2cc(c(cc2)OC)C)CC1)CCO)C1CSCCSC1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)C1CSCCSC1
• InChI: InChI=1S/C20H32N2O2S2/c1-16-11-17(3-4-20(16)24-2)12-21-6-7-22(13-18(21)5-8-23)19-14-25-9-10-26-15-19/h3-4,11,18-19,23H,5-10,12-15H2,1-2H3
• InChIKey: NMXSDKVVMSBXQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1,4-dithiepan-6-yl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(1,4-dithiepan-6-yl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(1,4-dithiepan-6-yl)-1-(4-methoxy-3-methylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4047767
• LogD (pH = 7.4): 1.340187
• Log P: 2.5007467
• 摩尔折射率: 115.3425 cm^3
• 极化性: 45.04909 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -2.67
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5