N-[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine

• ChemBase ID: 440344
• Molecular Formular: C18H23F3N6
• Molecular Mass: 380.4106296
• Monoisotopic Mass: 380.19362943
• SMILES: c1(ncnn1C)C(C1CC1)NC1CCN(c2ncc(C(F)(F)F)cc2)CC1
• Canonical SMILES: Cn1ncnc1C(C1CC1)NC1CCN(CC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C18H23F3N6/c1-26-17(23-11-24-26)16(12-2-3-12)25-14-6-8-27(9-7-14)15-5-4-13(10-22-15)18(19,20)21/h4-5,10-12,14,16,25H,2-3,6-9H2,1H3
• InChIKey: PFGKNGVUYSLGKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine
• IUPAC Traditional name: N-[cyclopropyl(2-methyl-1,2,4-triazol-3-yl)methyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine
• Synonyms: N-[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.12399996
• LogD (pH = 7.4): 1.799299
• Log P: 2.511195
• Molar Refractivity: 108.4777 cm^3
• Polarizability: 35.588654 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.36
• LOG S: -2.98
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6