1-(2-methyl-1,3-thiazole-4-carbonyl)-4-[3-(trifluoromethyl)phenoxy]piperidine

• ChemBase编号: 609691
• 分子式: C17H17F3N2O2S
• 平均质量: 370.3892896
• 单一同位素质量: 370.09628345
• SMILES: c1(nc(sc1)C)C(=O)N1CCC(Oc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N2O2S/c1-11-21-15(10-25-11)16(23)22-7-5-13(6-8-22)24-14-4-2-3-12(9-14)17(18,19)20/h2-4,9-10,13H,5-8H2,1H3
• InChIKey: AVOVTXJGGWATGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9690027
• LogD (pH = 7.4): 2.9690058
• Log P: 2.9690058
• 摩尔折射率: 88.1648 cm^3
• 极化性: 32.677956 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: 2.57
• LOG S: -4.09
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4