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

• ChemBase编号: 399218
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: n1(c(nnc1C1CCN(C(=O)c2sccc2)CC1)CN1CCCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1cccs1)CN1CCCCC1
• InChI: InChI=1S/C19H27N5OS/c1-22-17(14-23-9-3-2-4-10-23)20-21-18(22)15-7-11-24(12-8-15)19(25)16-6-5-13-26-16/h5-6,13,15H,2-4,7-12,14H2,1H3
• InChIKey: SOAAAKMVGJCCTR-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-(thiophene-2-carbonyl)piperidine
• IUPAC传统名: 4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(thiophene-2-carbonyl)piperidine
• 别名: 4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-thienylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.17492022
• LogD (pH = 7.4): 1.4677569
• Log P: 1.5865703
• 摩尔折射率: 106.136 cm^3
• 极化性: 39.461716 Å^3
• 极化表面积: 54.26 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: 1.92
• LOG S: -3.56
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4