1-(2-methyl-1,3-thiazole-5-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine

• ChemBase编号: 520727
• 分子式: C17H20N2OS2
• 平均质量: 332.4835
• 单一同位素质量: 332.10170527
• SMILES: c1(C(=O)N2CCC(Sc3c(C)cccc3)CC2)sc(nc1)C
• Canonical SMILES: Cc1ncc(s1)C(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C17H20N2OS2/c1-12-5-3-4-6-15(12)22-14-7-9-19(10-8-14)17(20)16-11-18-13(2)21-16/h3-6,11,14H,7-10H2,1-2H3
• InChIKey: WXVGLQLRCKCEMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9293778
• LogD (pH = 7.4): 2.9294987
• Log P: 2.9295003
• 摩尔折射率: 93.7825 cm^3
• 极化性: 35.59791 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