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

• ChemBase编号: 481227
• 分子式: C17H20N2OS
• 平均质量: 300.4185
• 单一同位素质量: 300.12963427
• SMILES: c1(nc(sc1)C)C(=O)N1CC(c2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C17H20N2OS/c1-12-5-3-6-14(9-12)15-7-4-8-19(10-15)17(20)16-11-21-13(2)18-16/h3,5-6,9,11,15H,4,7-8,10H2,1-2H3
• InChIKey: XTVQJZKMQVTFAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-1,3-thiazole-4-carbonyl)-3-(3-methylphenyl)piperidine
• IUPAC传统名: 1-(2-methyl-1,3-thiazole-4-carbonyl)-3-(3-methylphenyl)piperidine
• 别名: 3-(3-methylphenyl)-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): 3.3015075
• LogD (pH = 7.4): 3.3015103
• Log P: 3.3015103
• 摩尔折射率: 85.9567 cm^3
• 极化性: 32.544582 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.39
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2