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

• ChemBase编号: 702472
• 分子式: C23H28N4OS
• 平均质量: 408.55962
• 单一同位素质量: 408.19838254
• SMILES: n1(c(nnc1SCc1ccccc1)C1CN(Cc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CN1CCCC(C1)c1nnc(n1C)SCc1ccccc1
• InChI: InChI=1S/C23H28N4OS/c1-26-22(24-25-23(26)29-17-19-7-4-3-5-8-19)20-9-6-14-27(16-20)15-18-10-12-21(28-2)13-11-18/h3-5,7-8,10-13,20H,6,9,14-17H2,1-2H3
• InChIKey: DZPXESDLXTXDPR-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-[(4-methoxyphenyl)methyl]piperidine
• IUPAC传统名: 3-[5-(benzylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(4-methoxyphenyl)methyl]piperidine
• 别名: 3-[5-(benzylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(4-methoxybenzyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6494621
• LogD (pH = 7.4): 3.4201846
• Log P: 4.3835626
• 摩尔折射率: 122.1085 cm^3
• 极化性: 46.415794 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.15
• LOG S: -5.65
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6