2-[4-(1,4-dithiepan-6-yl)-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 835431
• 分子式: C17H28N2O2S2
• 平均质量: 356.54642
• 单一同位素质量: 356.15922015
• SMILES: N1(CC(N(Cc2oc(cc2)C)CC1)CCO)C1CSCCSC1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)C1CSCCSC1
• InChI: InChI=1S/C17H28N2O2S2/c1-14-2-3-17(21-14)11-19-6-5-18(10-15(19)4-7-20)16-12-22-8-9-23-13-16/h2-3,15-16,20H,4-13H2,1H3
• InChIKey: HMKFDAAJJCOFEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1,4-dithiepan-6-yl)-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(1,4-dithiepan-6-yl)-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{4-(1,4-dithiepan-6-yl)-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2394032
• LogD (pH = 7.4): 0.5349824
• Log P: 1.4048045
• 摩尔折射率: 101.3787 cm^3
• 极化性: 39.392574 Å^3
• 极化表面积: 39.85 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: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -2.09
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 5