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

• ChemBase编号: 768738
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: c1(C(=O)N2CCC(Oc3c(C)cccc3)CC2)c(ncs1)C
• Canonical SMILES: Cc1ccccc1OC1CCN(CC1)C(=O)c1scnc1C
• InChI: InChI=1S/C17H20N2O2S/c1-12-5-3-4-6-15(12)21-14-7-9-19(10-8-14)17(20)16-13(2)18-11-22-16/h3-6,11,14H,7-10H2,1-2H3
• InChIKey: TUSUZUQPCMTNOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3594592
• LogD (pH = 7.4): 2.359473
• Log P: 2.3594732
• 摩尔折射率: 87.5392 cm^3
• 极化性: 33.240456 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.02
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3