4-({1-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)piperazin-2-one

• ChemBase编号: 824365
• 分子式: C17H28N6OS2
• 平均质量: 396.57382
• 单一同位素质量: 396.17660155
• SMILES: n1n(cc(n1)CN1CC(=O)NCC1)C1CCN(C2CSCCSC2)CC1
• Canonical SMILES: O=C1NCCN(C1)Cc1nnn(c1)C1CCN(CC1)C1CSCCSC1
• InChI: InChI=1S/C17H28N6OS2/c24-17-11-21(6-3-18-17)9-14-10-23(20-19-14)15-1-4-22(5-2-15)16-12-25-7-8-26-13-16/h10,15-16H,1-9,11-13H2,(H,18,24)
• InChIKey: GONKUAOWSJDBPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)piperazin-2-one
• IUPAC传统名: 4-({1-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)piperazin-2-one
• 别名: 4-({1-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.706947
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.52214
• LogD (pH = 7.4): -1.9547658
• Log P: -0.2532938
• 摩尔折射率: 119.9839 cm^3
• 极化性: 42.0175 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.13
• LOG S: -3.29
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4