1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-(2-methylphenoxymethyl)piperidine

• ChemBase编号: 831363
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(C(=O)N2CC(COc3c(C)cccc3)CCC2)c(nns1)C
• Canonical SMILES: Cc1ccccc1OCC1CCCN(C1)C(=O)c1snnc1C
• InChI: InChI=1S/C17H21N3O2S/c1-12-6-3-4-8-15(12)22-11-14-7-5-9-20(10-14)17(21)16-13(2)18-19-23-16/h3-4,6,8,14H,5,7,9-11H2,1-2H3
• InChIKey: AGOVVASMHXTDLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-(2-methylphenoxymethyl)piperidine
• IUPAC传统名: 1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-(2-methylphenoxymethyl)piperidine
• 别名: 3-[(2-methylphenoxy)methyl]-1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7915754
• LogD (pH = 7.4): 2.7915754
• Log P: 2.7915754
• 摩尔折射率: 91.348 cm^3
• 极化性: 34.25276 Å^3
• 极化表面积: 55.32 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: 2.46
• LOG S: -3.72
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4