4-{4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}-1-[(2,4-difluorophenyl)methyl]piperidine

• ChemBase编号: 560235
• 分子式: C26H30F2N4OS
• 平均质量: 484.6044064
• 单一同位素质量: 484.21083904
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2c(cc(cc2)F)F)CC1)Cc1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCC(CC1)c1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C26H30F2N4OS/c27-22-9-8-21(24(28)15-22)17-31-12-10-20(11-13-31)25-29-30-26(34-18-23-7-4-14-33-23)32(25)16-19-5-2-1-3-6-19/h1-3,5-6,8-9,15,20,23H,4,7,10-14,16-18H2
• InChIKey: LLBRFKHJJQJLLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}-1-[(2,4-difluorophenyl)methyl]piperidine
• IUPAC传统名: 4-{4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}-1-[(2,4-difluorophenyl)methyl]piperidine
• 别名: 4-{4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}-1-(2,4-difluorobenzyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1118984
• LogD (pH = 7.4): 4.6688504
• Log P: 4.9334116
• 摩尔折射率: 134.6408 cm^3
• 极化性: 50.544834 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.59
• LOG S: -6.36
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8