3-[2-(4-fluorophenyl)ethyl]-1-(4-propyl-1,2,3-thiadiazole-5-carbonyl)piperidine

• ChemBase编号: 557100
• 分子式: C19H24FN3OS
• 平均质量: 361.4767632
• 单一同位素质量: 361.16241162
• SMILES: c1(C(=O)N2CC(CCc3ccc(F)cc3)CCC2)c(nns1)CCC
• Canonical SMILES: CCCc1nnsc1C(=O)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C19H24FN3OS/c1-2-4-17-18(25-22-21-17)19(24)23-12-3-5-15(13-23)7-6-14-8-10-16(20)11-9-14/h8-11,15H,2-7,12-13H2,1H3
• InChIKey: NGRHIMHSTMCSGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-fluorophenyl)ethyl]-1-(4-propyl-1,2,3-thiadiazole-5-carbonyl)piperidine
• IUPAC传统名: 3-[2-(4-fluorophenyl)ethyl]-1-(4-propyl-1,2,3-thiadiazole-5-carbonyl)piperidine
• 别名: 3-[2-(4-fluorophenyl)ethyl]-1-[(4-propyl-1,2,3-thiadiazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.649872
• LogD (pH = 7.4): 4.6498723
• Log P: 4.6498723
• 摩尔折射率: 98.9583 cm^3
• 极化性: 36.925488 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.05
• LOG S: -5.29
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6