3-[2-(2,6-difluorophenyl)ethyl]-1-(2-methyl-1,3-thiazole-5-carbonyl)piperidine

• ChemBase编号: 710847
• 分子式: C18H20F2N2OS
• 平均质量: 350.4260064
• 单一同位素质量: 350.12644071
• SMILES: c1(C(=O)N2CC(CCc3c(F)cccc3F)CCC2)sc(nc1)C
• Canonical SMILES: Cc1ncc(s1)C(=O)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C18H20F2N2OS/c1-12-21-10-17(24-12)18(23)22-9-3-4-13(11-22)7-8-14-15(19)5-2-6-16(14)20/h2,5-6,10,13H,3-4,7-9,11H2,1H3
• InChIKey: HQHTZNBIGFPRSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(2-methyl-1,3-thiazole-5-carbonyl)piperidine
• IUPAC传统名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(2-methyl-1,3-thiazole-5-carbonyl)piperidine
• 别名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[(2-methyl-1,3-thiazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.709097
• LogD (pH = 7.4): 3.7092178
• Log P: 3.7092192
• 摩尔折射率: 90.7064 cm^3
• 极化性: 33.816082 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: 2.93
• LOG S: -4.26
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4