2-{4-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine

• ChemBase ID: 670040
• Molecular Formular: C17H19F2N5O2
• Molecular Mass: 363.3618664
• Monoisotopic Mass: 363.15068131
• SMILES: c1(nnn(c1)CCN)C(=O)N1CCC(C(=O)c2cc(c(cc2)F)F)CC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCC(CC1)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C17H19F2N5O2/c18-13-2-1-12(9-14(13)19)16(25)11-3-6-23(7-4-11)17(26)15-10-24(8-5-20)22-21-15/h1-2,9-11H,3-8,20H2
• InChIKey: ZZNBMRXBFBAYQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine
• IUPAC Traditional name: 2-{4-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]-1,2,3-triazol-1-yl}ethanamine
• Synonyms: (1-{[1-(2-aminoethyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperidin-4-yl)(3,4-difluorophenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.146374
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9801534
• LogD (pH = 7.4): -1.1524087
• Log P: 1.0198425
• Molar Refractivity: 102.3998 cm^3
• Polarizability: 33.705532 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.79
• LOG S: -2.48
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 5