3-[5-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidine

• ChemBase编号: 764235
• 分子式: C25H32N4O2S
• 平均质量: 452.61218
• 单一同位素质量: 452.22459728
• SMILES: n1(c(nnc1SCc1ccccc1)C1CN(Cc2cc(c(cc2)OC)OCC)CCC1)C
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCCC(C1)c1nnc(n1C)SCc1ccccc1
• InChI: InChI=1S/C25H32N4O2S/c1-4-31-23-15-20(12-13-22(23)30-3)16-29-14-8-11-21(17-29)24-26-27-25(28(24)2)32-18-19-9-6-5-7-10-19/h5-7,9-10,12-13,15,21H,4,8,11,14,16-18H2,1-3H3
• InChIKey: KCPMWQFEYKBOID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidine
• IUPAC传统名: 3-[5-(benzylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidine
• 别名: 3-[5-(benzylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(3-ethoxy-4-methoxybenzyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0792115
• LogD (pH = 7.4): 3.8471677
• Log P: 4.582699
• 摩尔折射率: 133.3203 cm^3
• 极化性: 50.76905 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.42
• LOG S: -6.23
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 6