1-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

• ChemBase编号: 687347
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(ncc(s1)CN1CC(c2nc(n[nH]2)C)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ncc(s1)CN1CCCC(C1)c1[nH]nc(n1)C
• InChI: InChI=1S/C19H23N5OS/c1-13-21-18(23-22-13)14-6-5-9-24(11-14)12-15-10-20-19(26-15)16-7-3-4-8-17(16)25-2/h3-4,7-8,10,14H,5-6,9,11-12H2,1-2H3,(H,21,22,23)
• InChIKey: PFLRYDUESHXWSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.434671
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5013497
• LogD (pH = 7.4): 2.2921
• Log P: 3.2665694
• 摩尔折射率: 114.7268 cm^3
• 极化性: 39.951202 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.94
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5