4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,3-thiazol-2-yl)piperidine

• ChemBase编号: 862332
• 分子式: C17H26N6S
• 平均质量: 346.49354
• 单一同位素质量: 346.19396586
• SMILES: n1(c(nnc1C1CCN(c2nccs2)CC1)CN1CCCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1nccs1)CN1CCCCC1
• InChI: InChI=1S/C17H26N6S/c1-21-15(13-22-8-3-2-4-9-22)19-20-16(21)14-5-10-23(11-6-14)17-18-7-12-24-17/h7,12,14H,2-6,8-11,13H2,1H3
• InChIKey: MXWGRYPVIUHSTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.35582998
• LogD (pH = 7.4): 1.6927803
• Log P: 1.8267831
• 摩尔折射率: 99.4846 cm^3
• 极化性: 36.786232 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -1.97
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4