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

• ChemBase编号: 391293
• 分子式: C24H30N4O2S
• 平均质量: 438.5856
• 单一同位素质量: 438.20894722
• SMILES: n1(c(nnc1SCc1ccccc1)C1CN(Cc2c(c(OC)ccc2)OC)CCC1)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1)c1nnc(n1C)SCc1ccccc1
• InChI: InChI=1S/C24H30N4O2S/c1-27-23(25-26-24(27)31-17-18-9-5-4-6-10-18)20-12-8-14-28(16-20)15-19-11-7-13-21(29-2)22(19)30-3/h4-7,9-11,13,20H,8,12,14-17H2,1-3H3
• InChIKey: QRKMXXZFTYFQJG-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-[(2,3-dimethoxyphenyl)methyl]piperidine
• IUPAC传统名: 3-[5-(benzylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(2,3-dimethoxyphenyl)methyl]piperidine
• 别名: 3-[5-(benzylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(2,3-dimethoxybenzyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8273035
• LogD (pH = 7.4): 3.582127
• Log P: 4.225891
• 摩尔折射率: 128.5717 cm^3
• 极化性: 48.926582 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: 2.89
• LOG S: -5.78
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 6