1-(1,2,3-thiadiazole-4-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase编号: 327294
• 分子式: C17H18F3N3OS
• 平均质量: 369.4045296
• 单一同位素质量: 369.11226787
• SMILES: c1(C(=O)N2CC(CCc3c(C(F)(F)F)cccc3)CCC2)nnsc1
• Canonical SMILES: O=C(c1csnn1)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H18F3N3OS/c18-17(19,20)14-6-2-1-5-13(14)8-7-12-4-3-9-23(10-12)16(24)15-11-25-22-21-15/h1-2,5-6,11-12H,3-4,7-10H2
• InChIKey: ADZXFQRHNOSNFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,2,3-thiadiazole-4-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC传统名: 1-(1,2,3-thiadiazole-4-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• 别名: 1-(1,2,3-thiadiazol-4-ylcarbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3619547
• LogD (pH = 7.4): 4.361955
• Log P: 4.361955
• 摩尔折射率: 90.7401 cm^3
• 极化性: 32.97431 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.79
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4