3-[2-(3,4-difluorophenyl)ethyl]-1-(1,3-thiazole-4-carbonyl)piperidine

• ChemBase编号: 683678
• 分子式: C17H18F2N2OS
• 平均质量: 336.3994264
• 单一同位素质量: 336.11079065
• SMILES: c1(C(=O)N2CC(CCc3cc(c(cc3)F)F)CCC2)ncsc1
• Canonical SMILES: Fc1ccc(cc1F)CCC1CCCN(C1)C(=O)c1cscn1
• InChI: InChI=1S/C17H18F2N2OS/c18-14-6-5-12(8-15(14)19)3-4-13-2-1-7-21(9-13)17(22)16-10-23-11-20-16/h5-6,8,10-11,13H,1-4,7,9H2
• InChIKey: PORAYTPCUDCGLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-difluorophenyl)ethyl]-1-(1,3-thiazole-4-carbonyl)piperidine
• IUPAC传统名: 3-[2-(3,4-difluorophenyl)ethyl]-1-(1,3-thiazole-4-carbonyl)piperidine
• 别名: 3-[2-(3,4-difluorophenyl)ethyl]-1-(1,3-thiazol-4-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.839565
• LogD (pH = 7.4): 3.8395655
• Log P: 3.8395655
• 摩尔折射率: 86.1096 cm^3
• 极化性: 32.058563 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.21
• LOG S: -5.24
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4