1-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-2-(1,3-thiazol-2-yl)piperidine

• ChemBase编号: 590041
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(C(=O)N2C(c3nccs3)CCCC2)nnn(c1)Cc1c(C)cccc1
• Canonical SMILES: O=C(N1CCCCC1c1nccs1)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C19H21N5OS/c1-14-6-2-3-7-15(14)12-23-13-16(21-22-23)19(25)24-10-5-4-8-17(24)18-20-9-11-26-18/h2-3,6-7,9,11,13,17H,4-5,8,10,12H2,1H3
• InChIKey: QBBSNXMCAUMXOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.460557
• LogD (pH = 7.4): 3.46072
• Log P: 3.460722
• 摩尔折射率: 112.5073 cm^3
• 极化性: 38.091946 Å^3
• 极化表面积: 63.91 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: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -4.06
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4