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

• ChemBase编号: 668499
• 分子式: C17H19F2N3OS
• 平均质量: 351.4140664
• 单一同位素质量: 351.12168968
• SMILES: c1(C(=O)N2CC(CCc3cc(c(cc3)F)F)CCC2)c(nns1)C
• Canonical SMILES: Fc1ccc(cc1F)CCC1CCCN(C1)C(=O)c1snnc1C
• InChI: InChI=1S/C17H19F2N3OS/c1-11-16(24-21-20-11)17(23)22-8-2-3-13(10-22)5-4-12-6-7-14(18)15(19)9-12/h6-7,9,13H,2-5,8,10H2,1H3
• InChIKey: BKEQVBMPPNGHJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-difluorophenyl)ethyl]-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine
• IUPAC传统名: 3-[2-(3,4-difluorophenyl)ethyl]-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine
• 别名: 3-[2-(3,4-difluorophenyl)ethyl]-1-[(4-methyl-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): 3.6474693
• LogD (pH = 7.4): 3.6474695
• Log P: 3.6474695
• 摩尔折射率: 89.9468 cm^3
• 极化性: 33.01625 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.74
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4