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

• ChemBase编号: 752723
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: c1(C(=O)N2CC(COc3c(C)cccc3)CCC2)sc(nc1)C
• Canonical SMILES: Cc1ncc(s1)C(=O)N1CCCC(C1)COc1ccccc1C
• InChI: InChI=1S/C18H22N2O2S/c1-13-6-3-4-8-16(13)22-12-15-7-5-9-20(11-15)18(21)17-10-19-14(2)23-17/h3-4,6,8,10,15H,5,7,9,11-12H2,1-2H3
• InChIKey: DKIDKAVFOQIEQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8532028
• LogD (pH = 7.4): 2.8533237
• Log P: 2.8533254
• 摩尔折射率: 92.1076 cm^3
• 极化性: 35.08045 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.58
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4