3-[2-(2,6-difluorophenyl)ethyl]-1-(1,3-thiazole-4-carbonyl)piperidine

• ChemBase编号: 624184
• 分子式: C17H18F2N2OS
• 平均质量: 336.3994264
• 单一同位素质量: 336.11079065
• SMILES: c1(C(=O)N2CC(CCc3c(F)cccc3F)CCC2)ncsc1
• Canonical SMILES: Fc1cccc(c1CCC1CCCN(C1)C(=O)c1cscn1)F
• InChI: InChI=1S/C17H18F2N2OS/c18-14-4-1-5-15(19)13(14)7-6-12-3-2-8-21(9-12)17(22)16-10-23-11-20-16/h1,4-5,10-12H,2-3,6-9H2
• InChIKey: ZFCRXVJFXMQBCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(1,3-thiazole-4-carbonyl)piperidine
• IUPAC传统名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(1,3-thiazole-4-carbonyl)piperidine
• 别名: 3-[2-(2,6-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: 32.06364 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: 3.28
• LOG S: -5.0
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4