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

• ChemBase编号: 794537
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: n1(c(nnc1SCC=C)C1CN(Cc2oc(cc2)COC)CCC1)C
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)c1nnc(n1C)SCC=C
• InChI: InChI=1S/C18H26N4O2S/c1-4-10-25-18-20-19-17(21(18)2)14-6-5-9-22(11-14)12-15-7-8-16(24-15)13-23-3/h4,7-8,14H,1,5-6,9-13H2,2-3H3
• InChIKey: LOBDFUVYJXOZJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(methoxymethyl)furan-2-yl]methyl}-3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-{[5-(methoxymethyl)furan-2-yl]methyl}-3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 3-[5-(allylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-{[5-(methoxymethyl)-2-furyl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.043216795
• LogD (pH = 7.4): 1.7185766
• Log P: 2.4040349
• 摩尔折射率: 104.0309 cm^3
• 极化性: 38.979473 Å^3
• 极化表面积: 56.32 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: 1.39
• LOG S: -4.14
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 7