1-(2-methyl-1,3-thiazole-4-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine

• ChemBase编号: 346710
• 分子式: C17H20N2OS2
• 平均质量: 332.4835
• 单一同位素质量: 332.10170527
• SMILES: c1(nc(sc1)C)C(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C17H20N2OS2/c1-12-5-3-4-6-16(12)22-14-7-9-19(10-8-14)17(20)15-11-21-13(2)18-15/h3-6,11,14H,7-10H2,1-2H3
• InChIKey: DETXPXNTGPZHOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1829083
• LogD (pH = 7.4): 3.1829112
• Log P: 3.1829112
• 摩尔折射率: 93.6264 cm^3
• 极化性: 35.593056 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.79
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3