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

• ChemBase编号: 625886
• 分子式: C28H36N4O2S
• 平均质量: 492.67604
• 单一同位素质量: 492.25589741
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2cc(c(cc2)OC)C)CC1)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1C)CN1CCC(CC1)c1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C28H36N4O2S/c1-21-17-23(10-11-26(21)33-2)18-31-14-12-24(13-15-31)27-29-30-28(35-20-25-9-6-16-34-25)32(27)19-22-7-4-3-5-8-22/h3-5,7-8,10-11,17,24-25H,6,9,12-16,18-20H2,1-2H3
• InChIKey: GPUFQZCVQBSOCZ-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-methoxy-3-methylphenyl)methyl]piperidine
• IUPAC传统名: 4-{4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}-1-[(4-methoxy-3-methylphenyl)methyl]piperidine
• 别名: 4-{4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}-1-(4-methoxy-3-methylbenzyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.101261
• LogD (pH = 7.4): 3.846574
• Log P: 5.003758
• 摩尔折射率: 145.7124 cm^3
• 极化性: 55.506832 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.72
• LOG S: -6.3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 8