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

• ChemBase编号: 767187
• 分子式: C18H29N3OS2
• 平均质量: 367.57236
• 单一同位素质量: 367.17520456
• SMILES: N1(CC(N(Cc2nc(ccc2)C)CC1)CCO)C1CSCCSC1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)C1CSCCSC1
• InChI: InChI=1S/C18H29N3OS2/c1-15-3-2-4-16(19-15)11-20-6-7-21(12-17(20)5-8-22)18-13-23-9-10-24-14-18/h2-4,17-18,22H,5-14H2,1H3
• InChIKey: UHSRYXJWFLOYSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6437975
• LogD (pH = 7.4): 0.1796344
• Log P: 1.1401662
• 摩尔折射率: 105.7505 cm^3
• 极化性: 41.632454 Å^3
• 极化表面积: 39.6 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: 2.06
• LOG S: -2.19
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5