N-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

• ChemBase ID: 823771
• Molecular Formular: C19H25FN6O2
• Molecular Mass: 388.4392032
• Monoisotopic Mass: 388.20230229
• SMILES: n1n(cc(n1)CN1CCOCC1)C1CCN(C(=O)Nc2ccc(F)cc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)CN1CCOCC1)Nc1ccc(cc1)F
• InChI: InChI=1S/C19H25FN6O2/c20-15-1-3-16(4-2-15)21-19(27)25-7-5-18(6-8-25)26-14-17(22-23-26)13-24-9-11-28-12-10-24/h1-4,14,18H,5-13H2,(H,21,27)
• InChIKey: LMSRGDFTBGQZHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• Synonyms: N-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.716799
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0173767
• LogD (pH = 7.4): 1.1271048
• Log P: 1.1286997
• Molar Refractivity: 115.4839 cm^3
• Polarizability: 38.93041 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.19
• LOG S: -3.5
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 4