N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-(pyridin-3-yl)piperidine-1-carboxamide

• ChemBase编号: 702160
• 分子式: C19H18FN5OS
• 平均质量: 383.4425232
• 单一同位素质量: 383.12160944
• SMILES: C(=O)(N1C(c2cnccc2)CCCC1)Nc1sc(nn1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nnc(s1)NC(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C19H18FN5OS/c20-15-8-6-13(7-9-15)17-23-24-18(27-17)22-19(26)25-11-2-1-5-16(25)14-4-3-10-21-12-14/h3-4,6-10,12,16H,1-2,5,11H2,(H,22,24,26)
• InChIKey: CXZPPIURPCQWEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-(pyridin-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-(pyridin-3-yl)piperidine-1-carboxamide
• 别名: N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.262153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2999024
• LogD (pH = 7.4): 3.3669462
• Log P: 3.368465
• 摩尔折射率: 113.7815 cm^3
• 极化性: 38.57187 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.04
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3