3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[3-(methylsulfanyl)propyl]piperidine

• ChemBase编号: 774940
• 分子式: C16H26N6S
• 平均质量: 334.48284
• 单一同位素质量: 334.19396586
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(CCCSC)CCC1)C
• Canonical SMILES: CSCCCN1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C16H26N6S/c1-20-15(12-22-9-6-17-13-22)18-19-16(20)14-5-3-7-21(11-14)8-4-10-23-2/h6,9,13-14H,3-5,7-8,10-12H2,1-2H3
• InChIKey: JORUTWIGAJKPGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[3-(methylsulfanyl)propyl]piperidine
• IUPAC传统名: 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-[3-(methylsulfanyl)propyl]piperidine
• 别名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[3-(methylthio)propyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.934414
• LogD (pH = 7.4): -0.88073826
• Log P: 0.7946802
• 摩尔折射率: 97.7671 cm^3
• 极化性: 36.548645 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -1.59
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7