3-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase编号: 314518
• 分子式: C19H21F3N4O2S
• 平均质量: 426.4558496
• 单一同位素质量: 426.13373159
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3ccc(C(F)(F)F)cc3)CCC2)c(nns1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)C(=O)c1snnc1C
• InChI: InChI=1S/C19H21F3N4O2S/c1-12-17(29-25-24-12)18(28)26-10-2-3-13(11-26)4-9-16(27)23-15-7-5-14(6-8-15)19(20,21)22/h5-8,13H,2-4,9-11H2,1H3,(H,23,27)
• InChIKey: ZXLJQVIIGOEUTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-piperidinyl}-N-[4-(trifluoromethyl)phenyl]propanamide

理论计算性质

JChem

• 极化性: 37.919617 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
• Acid pKa: 14.151674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2201703
• LogD (pH = 7.4): 3.2201703
• Log P: 3.2201703
• 摩尔折射率: 105.3354 cm^3

Provided by Chembridge

• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -5.93