methyl 4-({3-[5-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzoate

• ChemBase编号: 677619
• 分子式: C24H28N4O2S
• 平均质量: 436.56972
• 单一同位素质量: 436.19329716
• SMILES: n1(c(nnc1SCc1ccccc1)C1CN(Cc2ccc(C(=O)OC)cc2)CCC1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCCC(C1)c1nnc(n1C)SCc1ccccc1
• InChI: InChI=1S/C24H28N4O2S/c1-27-22(25-26-24(27)31-17-19-7-4-3-5-8-19)21-9-6-14-28(16-21)15-18-10-12-20(13-11-18)23(29)30-2/h3-5,7-8,10-13,21H,6,9,14-17H2,1-2H3
• InChIKey: SWNVBMMLMFOXKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({3-[5-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({3-[5-(benzylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzoate
• 别名: methyl 4-({3-[5-(benzylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-piperidinyl}methyl)benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8902496
• LogD (pH = 7.4): 3.6643426
• Log P: 4.5447106
• 摩尔折射率: 127.6706 cm^3
• 极化性: 48.30727 Å^3
• 极化表面积: 60.25 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: 3.2
• LOG S: -6.34
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7