1-(dimethyl-1,3-thiazole-5-carbonyl)-3-(2-fluorophenoxymethyl)piperidine

• ChemBase编号: 832190
• 分子式: C18H21FN2O2S
• 平均质量: 348.4349432
• 单一同位素质量: 348.13077714
• SMILES: c1(C(=O)N2CC(COc3c(F)cccc3)CCC2)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1CCCC(C1)COc1ccccc1F)C
• InChI: InChI=1S/C18H21FN2O2S/c1-12-17(24-13(2)20-12)18(22)21-9-5-6-14(10-21)11-23-16-8-4-3-7-15(16)19/h3-4,7-8,14H,5-6,9-11H2,1-2H3
• InChIKey: LXJDCXCMDVVDQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6138864
• LogD (pH = 7.4): 2.6139748
• Log P: 2.613976
• 摩尔折射率: 91.8743 cm^3
• 极化性: 34.782547 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: -3.71
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4