N-ethyl-4-(4-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

• ChemBase ID: 849654
• Molecular Formular: C20H27FN6O
• Molecular Mass: 386.4663832
• Monoisotopic Mass: 386.22303773
• SMILES: n1n(cc(n1)CN1C(CC1)c1ccc(cc1)F)C1CCN(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)n1nnc(c1)CN1CCC1c1ccc(cc1)F
• InChI: InChI=1S/C20H27FN6O/c1-2-22-20(28)25-10-7-18(8-11-25)27-14-17(23-24-27)13-26-12-9-19(26)15-3-5-16(21)6-4-15/h3-6,14,18-19H,2,7-13H2,1H3,(H,22,28)
• InChIKey: JFJBXOVZDMITEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-(4-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-ethyl-4-(4-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• Synonyms: N-ethyl-4-(4-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.950922
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.89408135
• LogD (pH = 7.4): 1.3487483
• Log P: 1.3591145
• Molar Refractivity: 116.7788 cm^3
• Polarizability: 40.046238 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -3.03
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 5