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

• ChemBase编号: 837669
• 分子式: C26H31FN4OS
• 平均质量: 466.6139432
• 单一同位素质量: 466.22026085
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2ccc(F)cc2)CC1)Cc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCC(CC1)c1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C26H31FN4OS/c27-23-10-8-21(9-11-23)17-30-14-12-22(13-15-30)25-28-29-26(33-19-24-7-4-16-32-24)31(25)18-20-5-2-1-3-6-20/h1-3,5-6,8-11,22,24H,4,7,12-19H2
• InChIKey: MZBWZZHHGDXUDN-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-[(4-fluorophenyl)methyl]piperidine
• IUPAC传统名: 4-{4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}-1-[(4-fluorophenyl)methyl]piperidine
• 别名: 4-{4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}-1-(4-fluorobenzyl)piperidine

理论计算性质

JChem

• 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2441144
• LogD (pH = 7.4): 4.0154433
• Log P: 4.7907095
• 摩尔折射率: 134.4244 cm^3
• 极化性: 50.87004 Å^3

Provided by Chembridge

• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0
• Log P: 3.45
• LOG S: -6.16