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

• ChemBase编号: 791211
• 分子式: C24H30N4O2S
• 平均质量: 438.5856
• 单一同位素质量: 438.20894722
• SMILES: n1(c(nnc1SCc1ccccc1)C1CN(Cc2cc(cc(c2)OC)OC)CCC1)C
• Canonical SMILES: COc1cc(CN2CCCC(C2)c2nnc(n2C)SCc2ccccc2)cc(c1)OC
• InChI: InChI=1S/C24H30N4O2S/c1-27-23(25-26-24(27)31-17-18-8-5-4-6-9-18)20-10-7-11-28(16-20)15-19-12-21(29-2)14-22(13-19)30-3/h4-6,8-9,12-14,20H,7,10-11,15-17H2,1-3H3
• InChIKey: VZRTTXLLMQBWSE-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-[(3,5-dimethoxyphenyl)methyl]piperidine
• IUPAC传统名: 3-[5-(benzylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(3,5-dimethoxyphenyl)methyl]piperidine
• 别名: 3-[5-(benzylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(3,5-dimethoxybenzyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7195873
• LogD (pH = 7.4): 3.4877994
• Log P: 4.225891
• 摩尔折射率: 128.5717 cm^3
• 极化性: 48.92485 Å^3
• 极化表面积: 52.41 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: 6
• 质子供体: 0
• Log P: 3.24
• LOG S: -5.65
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 6