N-(3,4-difluorophenyl)-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-3-amine

• ChemBase ID: 686210
• Molecular Formular: C20H19F2N5O
• Molecular Mass: 383.3945664
• Monoisotopic Mass: 383.15576669
• SMILES: N1(C(=O)c2cc(n3cnnc3)ccc2)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H19F2N5O/c21-18-7-6-15(10-19(18)22)25-16-4-2-8-26(11-16)20(28)14-3-1-5-17(9-14)27-12-23-24-13-27/h1,3,5-7,9-10,12-13,16,25H,2,4,8,11H2
• InChIKey: JNQSFYPADUTHDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-difluorophenyl)-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-3-amine
• IUPAC Traditional name: N-(3,4-difluorophenyl)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-3-amine
• Synonyms: N-(3,4-difluorophenyl)-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0866337
• LogD (pH = 7.4): 2.0992553
• Log P: 2.0994184
• Molar Refractivity: 115.0212 cm^3
• Polarizability: 37.94724 Å^3
• Polar Surface Area: 63.05 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: 2.07
• LOG S: -3.76
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4