3-[2-(2,4-difluorophenyl)ethyl]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidine

• ChemBase编号: 419226
• 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(cc(cc3)F)F)CCC2)c(ncs1)C
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)C(=O)c1scnc1C
• InChI: InChI=1S/C18H20F2N2OS/c1-12-17(24-11-21-12)18(23)22-8-2-3-13(10-22)4-5-14-6-7-15(19)9-16(14)20/h6-7,9,11,13H,2-5,8,10H2,1H3
• InChIKey: HKARMDALEAAWPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,4-difluorophenyl)ethyl]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidine
• IUPAC传统名: 3-[2-(2,4-difluorophenyl)ethyl]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidine
• 别名: 3-[2-(2,4-difluorophenyl)ethyl]-1-[(4-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): 3.7175107
• LogD (pH = 7.4): 3.7175245
• Log P: 3.7175248
• 摩尔折射率: 90.8572 cm^3
• 极化性: 33.81195 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: 3.78
• LOG S: -4.98
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4