N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(4,4,4-trifluorobutanoyl)piperidine-2-carboxamide

• ChemBase编号: 580668
• 分子式: C19H21F3N4O2S
• 平均质量: 426.4558496
• 单一同位素质量: 426.13373159
• SMILES: N1(C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1)C(=O)CCC(F)(F)F
• Canonical SMILES: O=C(C1CCCCN1C(=O)CCC(F)(F)F)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C19H21F3N4O2S/c1-12-24-25-18(29-12)13-5-4-6-14(11-13)23-17(28)15-7-2-3-10-26(15)16(27)8-9-19(20,21)22/h4-6,11,15H,2-3,7-10H2,1H3,(H,23,28)
• InChIKey: ILIREWCWPDPMSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(4,4,4-trifluorobutanoyl)piperidine-2-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(4,4,4-trifluorobutanoyl)piperidine-2-carboxamide
• 别名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(4,4,4-trifluorobutanoyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.080674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.649812
• LogD (pH = 7.4): 2.6498177
• Log P: 2.6498187
• 摩尔折射率: 115.3932 cm^3
• 极化性: 38.727043 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -6.46
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5