N-[3-(4-fluorophenyl)phenyl]-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 694403
• 分子式: C22H21FN4O2S
• 平均质量: 424.4911432
• 单一同位素质量: 424.13692515
• SMILES: c1(C(=O)N2CC(C(=O)Nc3cc(c4ccc(cc4)F)ccc3)CCC2)c(nns1)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1snnc1C)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C22H21FN4O2S/c1-14-20(30-26-25-14)22(29)27-11-3-5-17(13-27)21(28)24-19-6-2-4-16(12-19)15-7-9-18(23)10-8-15/h2,4,6-10,12,17H,3,5,11,13H2,1H3,(H,24,28)
• InChIKey: YAJBCPDVGFFCHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)phenyl]-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(4-fluorophenyl)phenyl]-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine-3-carboxamide
• 别名: N-(4'-fluoro-3-biphenylyl)-1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.835078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5770326
• LogD (pH = 7.4): 3.5770326
• Log P: 3.5770328
• 摩尔折射率: 115.4612 cm^3
• 极化性: 43.594757 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -6.22
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4