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

• ChemBase编号: 744673
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: c1(C(=O)N2CC(c3cc(ccc3)C)CCC2)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)N1CCCC(C1)c1cccc(c1)C)C
• InChI: InChI=1S/C18H22N2O2S/c1-12-6-4-7-14(10-12)15-8-5-9-20(11-15)17(21)16-13(2)19-18(22-3)23-16/h4,6-7,10,15H,5,8-9,11H2,1-3H3
• InChIKey: VQAWAMQGBQYJCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5829835
• LogD (pH = 7.4): 3.5829837
• Log P: 3.5829837
• 摩尔折射率: 92.2001 cm^3
• 极化性: 35.089607 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: 2.9
• LOG S: -4.09
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3