N-(3,4-difluorophenyl)-1-[4-(propan-2-yl)-1,2,3-thiadiazole-5-carbonyl]piperidin-3-amine

• ChemBase ID: 767360
• Molecular Formular: C17H20F2N4OS
• Molecular Mass: 366.4287064
• Monoisotopic Mass: 366.13258872
• SMILES: c1(c(nns1)C(C)C)C(=O)N1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(c1snnc1C(C)C)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H20F2N4OS/c1-10(2)15-16(25-22-21-15)17(24)23-7-3-4-12(9-23)20-11-5-6-13(18)14(19)8-11/h5-6,8,10,12,20H,3-4,7,9H2,1-2H3
• InChIKey: LENILMJCGKPRHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-difluorophenyl)-1-[4-(propan-2-yl)-1,2,3-thiadiazole-5-carbonyl]piperidin-3-amine
• IUPAC Traditional name: N-(3,4-difluorophenyl)-1-(4-isopropyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-amine
• Synonyms: N-(3,4-difluorophenyl)-1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3801262
• LogD (pH = 7.4): 3.3926134
• Log P: 3.392775
• Molar Refractivity: 94.7316 cm^3
• Polarizability: 34.256622 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -4.32
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4