2-[1-(1-{1-[3-(trifluoromethyl)phenyl]propan-2-yl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]propan-2-amine

• ChemBase ID: 406910
• Molecular Formular: C20H28F3N5
• Molecular Mass: 395.4650296
• Monoisotopic Mass: 395.22968058
• SMILES: c1(nnn(c1)C1CCN(C(Cc2cc(C(F)(F)F)ccc2)C)CC1)C(N)(C)C
• Canonical SMILES: CC(N1CCC(CC1)n1nnc(c1)C(N)(C)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H28F3N5/c1-14(11-15-5-4-6-16(12-15)20(21,22)23)27-9-7-17(8-10-27)28-13-18(25-26-28)19(2,3)24/h4-6,12-14,17H,7-11,24H2,1-3H3
• InChIKey: NHXZZRMOQDLELO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1-{1-[3-(trifluoromethyl)phenyl]propan-2-yl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]propan-2-amine
• IUPAC Traditional name: 2-[1-(1-{1-[3-(trifluoromethyl)phenyl]propan-2-yl}piperidin-4-yl)-1,2,3-triazol-4-yl]propan-2-amine
• Synonyms: 2-[1-(1-{1-methyl-2-[3-(trifluoromethyl)phenyl]ethyl}-4-piperidinyl)-1H-1,2,3-triazol-4-yl]-2-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.432494
• LogD (pH = 7.4): 0.648712
• Log P: 3.5633645
• Molar Refractivity: 115.688 cm^3
• Polarizability: 39.258434 Å^3
• Polar Surface Area: 59.97 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: 2.48
• LOG S: -3.19
• Polar Surface Area: 59.97 Å^2
• Rotatable Bonds: 5