3-(4-fluorophenoxymethyl)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidine

• ChemBase编号: 313271
• 分子式: C17H19FN2O2S
• 平均质量: 334.4083632
• 单一同位素质量: 334.11512708
• SMILES: c1(C(=O)N2CC(COc3ccc(F)cc3)CCC2)c(ncs1)C
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1scnc1C
• InChI: InChI=1S/C17H19FN2O2S/c1-12-16(23-11-19-12)17(21)20-8-2-3-13(9-20)10-22-15-6-4-14(18)5-7-15/h4-7,11,13H,2-3,8-10H2,1H3
• InChIKey: ZAZXIAYGCUPWEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenoxymethyl)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidine
• IUPAC传统名: 3-(4-fluorophenoxymethyl)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidine
• 别名: 3-[(4-fluorophenoxy)methyl]-1-[(4-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): 2.4908972
• LogD (pH = 7.4): 2.490911
• Log P: 2.4909112
• 摩尔折射率: 87.4336 cm^3
• 极化性: 33.030415 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: 1.78
• LOG S: -3.16
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4