N-[1-(2-fluorophenyl)piperidin-4-yl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 657684
• Molecular Formular: C20H27FN6O
• Molecular Mass: 386.4663832
• Monoisotopic Mass: 386.22303773
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NC1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C20H27FN6O/c21-17-3-1-2-4-19(17)26-11-9-15(10-12-26)23-20(28)18-13-27(25-24-18)16-7-5-14(22)6-8-16/h1-4,13-16H,5-12,22H2,(H,23,28)/t14-,16+
• InChIKey: DGAPCPKPARMYOM-FZNQNYSPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-fluorophenyl)piperidin-4-yl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[1-(2-fluorophenyl)piperidin-4-yl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-[1-(2-fluorophenyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.852652
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1812108
• LogD (pH = 7.4): -0.8933044
• Log P: 1.6890937
• Molar Refractivity: 117.4287 cm^3
• Polarizability: 39.780792 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.06
• LOG S: -2.92
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 4