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

• ChemBase编号: 399912
• 分子式: C17H19FN2O2S
• 平均质量: 334.4083632
• 单一同位素质量: 334.11512708
• SMILES: c1(C(=O)N2C(c3ccc(cc3)F)CCCC2)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)N1CCCCC1c1ccc(cc1)F)C
• InChI: InChI=1S/C17H19FN2O2S/c1-11-15(23-17(19-11)22-2)16(21)20-10-4-3-5-14(20)12-6-8-13(18)9-7-12/h6-9,14H,3-5,10H2,1-2H3
• InChIKey: LAHFQUBSWWSLCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)piperidine
• IUPAC传统名: 2-(4-fluorophenyl)-1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)piperidine
• 别名: 2-(4-fluorophenyl)-1-[(2-methoxy-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): 3.4977276
• LogD (pH = 7.4): 3.4977276
• Log P: 3.4977276
• 摩尔折射率: 87.0915 cm^3
• 极化性: 33.040775 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.78
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3