N-(4-fluorophenyl)-1-{1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-3-amine

• ChemBase ID: 725031
• Molecular Formular: C20H27FN6O
• Molecular Mass: 386.4663832
• Monoisotopic Mass: 386.22303773
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N1CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCCC(C1)Nc1ccc(cc1)F
• InChI: InChI=1S/C20H27FN6O/c21-14-3-7-16(8-4-14)23-17-2-1-11-26(12-17)20(28)19-13-27(25-24-19)18-9-5-15(22)6-10-18/h3-4,7-8,13,15,17-18,23H,1-2,5-6,9-12,22H2/t15-,17?,18+
• InChIKey: HMEGWJYOGTZWKO-AMDKFJSJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-1-{1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-3-amine
• IUPAC Traditional name: N-(4-fluorophenyl)-1-{1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carbonyl}piperidin-3-amine
• Synonyms: 1-{[1-(cis-4-aminocyclohexyl)-1H-1,2,3-triazol-4-yl]carbonyl}-N-(4-fluorophenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1942152
• LogD (pH = 7.4): -0.8494346
• Log P: 1.8925085
• Molar Refractivity: 117.8698 cm^3
• Polarizability: 39.78009 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: 0.37
• LOG S: -2.33
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 4