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

• ChemBase编号: 690119
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccc(cc2)C)c(nns1)C
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1snnc1C
• InChI: InChI=1S/C16H19N3O2S/c1-11-3-5-13(6-4-11)21-14-7-9-19(10-8-14)16(20)15-12(2)17-18-22-15/h3-6,14H,7-10H2,1-2H3
• InChIKey: CTQSFJIUXASGSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-4-(4-methylphenoxy)piperidine
• IUPAC传统名: 1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-4-(4-methylphenoxy)piperidine
• 别名: 4-(4-methylphenoxy)-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): 2.2894177
• LogD (pH = 7.4): 2.289418
• Log P: 2.289418
• 摩尔折射率: 86.6288 cm^3
• 极化性: 32.41709 Å^3
• 极化表面积: 55.32 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: 2.12
• LOG S: -3.33
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3