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

• ChemBase编号: 725110
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: n1(c(nnc1SCc1ccccc1)C1CN(Cc2oc(cc2)C)CCC1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCCC(C1)c1nnc(n1C)SCc1ccccc1
• InChI: InChI=1S/C21H26N4OS/c1-16-10-11-19(26-16)14-25-12-6-9-18(13-25)20-22-23-21(24(20)2)27-15-17-7-4-3-5-8-17/h3-5,7-8,10-11,18H,6,9,12-15H2,1-2H3
• InChIKey: NWDCSMDOJGYFDY-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-[(5-methylfuran-2-yl)methyl]piperidine
• IUPAC传统名: 3-[5-(benzylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(5-methylfuran-2-yl)methyl]piperidine
• 别名: 3-[5-(benzylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(5-methyl-2-furyl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1350206
• LogD (pH = 7.4): 2.9089262
• Log P: 3.8010416
• 摩尔折射率: 113.1859 cm^3
• 极化性: 42.518513 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.91
• LOG S: -5.99
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6