{5-[4-(thian-4-yl)piperazine-1-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol

• ChemBase编号: 708012
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1c([nH]c2c1cc(C(=O)N1CCN(CC1)C1CCSCC1)cc2)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C18H24N4O2S/c23-12-17-19-15-2-1-13(11-16(15)20-17)18(24)22-7-5-21(6-8-22)14-3-9-25-10-4-14/h1-2,11,14,23H,3-10,12H2,(H,19,20)
• InChIKey: SUMDNWPHYLNWLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[4-(thian-4-yl)piperazine-1-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol
• IUPAC传统名: {5-[4-(thian-4-yl)piperazine-1-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol
• 别名: (5-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]carbonyl}-1H-benzimidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 10.692998
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.601891
• LogD (pH = 7.4): 0.10484627
• Log P: 0.56309295
• 摩尔折射率: 100.4864 cm^3
• 极化性: 39.639713 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.11
• LOG S: -3.04
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3