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

• ChemBase编号: 827389
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: c1(C(=O)N2CC(COc3c(C)cccc3)CCC2)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)N1CCCC(C1)COc1ccccc1C)C
• InChI: InChI=1S/C19H24N2O3S/c1-13-7-4-5-9-16(13)24-12-15-8-6-10-21(11-15)18(22)17-14(2)20-19(23-3)25-17/h4-5,7,9,15H,6,8,10-12H2,1-3H3
• InChIKey: UWFNELCADGHVCV-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-(2-methylphenoxymethyl)piperidine
• IUPAC传统名: 1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-3-(2-methylphenoxymethyl)piperidine
• 别名: 1-[(2-methoxy-4-methyl-1,3-thiazol-5-yl)carbonyl]-3-[(2-methylphenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3882093
• LogD (pH = 7.4): 3.3882093
• Log P: 3.3882093
• 摩尔折射率: 98.1949 cm^3
• 极化性: 37.62669 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.29
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5