1-(4-{4-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 673455
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(c2sc(nc2)c2c(C)cccc2)nnn(c1)C1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)n1nnc(c1)c1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C19H21N5OS/c1-13-5-3-4-6-16(13)19-20-11-18(26-19)17-12-24(22-21-17)15-7-9-23(10-8-15)14(2)25/h3-6,11-12,15H,7-10H2,1-2H3
• InChIKey: DZIYNHSZVDHOOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-1,2,3-triazol-1-yl}piperidin-1-yl)ethanone
• 别名: 1-acetyl-4-{4-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-1H-1,2,3-triazol-1-yl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5006475
• LogD (pH = 7.4): 2.5006962
• Log P: 2.5006967
• 摩尔折射率: 122.9402 cm^3
• 极化性: 40.419815 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.31
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3