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

• ChemBase编号: 491895
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: n1(c(nnc1SCC=C)C1CN(Cc2ccc(C(=O)OC)cc2)CCC1)C
• Canonical SMILES: C=CCSc1nnc(n1C)C1CCCN(C1)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C20H26N4O2S/c1-4-12-27-20-22-21-18(23(20)2)17-6-5-11-24(14-17)13-15-7-9-16(10-8-15)19(25)26-3/h4,7-10,17H,1,5-6,11-14H2,2-3H3
• InChIKey: LERSHNNFZIFTJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzoate
• 别名: methyl 4-({3-[5-(allylthio)-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): 0.89668447
• LogD (pH = 7.4): 2.6707737
• Log P: 3.5514872
• 摩尔折射率: 112.2207 cm^3
• 极化性: 42.15637 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: 2.41
• LOG S: -5.06
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7