4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-(thian-4-yl)piperidine

• ChemBase编号: 726986
• 分子式: C18H23FN4S
• 平均质量: 346.4654232
• 单一同位素质量: 346.16274598
• SMILES: n1n(cc(n1)c1ccc(cc1)F)C1CCN(CC1)C1CCSCC1
• Canonical SMILES: Fc1ccc(cc1)c1nnn(c1)C1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C18H23FN4S/c19-15-3-1-14(2-4-15)18-13-23(21-20-18)17-5-9-22(10-6-17)16-7-11-24-12-8-16/h1-4,13,16-17H,5-12H2
• InChIKey: QAHOTAAZTHZDTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-(thian-4-yl)piperidine
• IUPAC传统名: 4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-1-(thian-4-yl)piperidine
• 别名: 4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-(tetrahydro-2H-thiopyran-4-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.37366286
• LogD (pH = 7.4): 0.6203687
• Log P: 3.075474
• 摩尔折射率: 108.2032 cm^3
• 极化性: 38.325237 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.62
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4