4-[4-(3,5-difluorophenyl)-1H-1,2,3-triazol-1-yl]-1-(thian-4-yl)piperidine

• ChemBase编号: 717659
• 分子式: C18H22F2N4S
• 平均质量: 364.4558864
• 单一同位素质量: 364.15332416
• SMILES: n1n(cc(n1)c1cc(cc(c1)F)F)C1CCN(CC1)C1CCSCC1
• Canonical SMILES: Fc1cc(cc(c1)F)c1nnn(c1)C1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C18H22F2N4S/c19-14-9-13(10-15(20)11-14)18-12-24(22-21-18)17-1-5-23(6-2-17)16-3-7-25-8-4-16/h9-12,16-17H,1-8H2
• InChIKey: VHIKCVZDPYHQFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3,5-difluorophenyl)-1H-1,2,3-triazol-1-yl]-1-(thian-4-yl)piperidine
• IUPAC传统名: 4-[4-(3,5-difluorophenyl)-1,2,3-triazol-1-yl]-1-(thian-4-yl)piperidine
• 别名: 4-[4-(3,5-difluorophenyl)-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): -0.2302219
• LogD (pH = 7.4): 0.76894933
• Log P: 3.218176
• 摩尔折射率: 108.4196 cm^3
• 极化性: 37.996723 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: 2.38
• LOG S: -2.88
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5