[(4-ethyl-5-{1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine

• ChemBase ID: 857858
• Molecular Formular: C18H25F3N6
• Molecular Mass: 382.4265096
• Monoisotopic Mass: 382.20927949
• SMILES: n1(c(nnc1C1CCN(c2c(C(F)(F)F)cccn2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncccc1C(F)(F)F)CN(C)C
• InChI: InChI=1S/C18H25F3N6/c1-4-27-15(12-25(2)3)23-24-16(27)13-7-10-26(11-8-13)17-14(18(19,20)21)6-5-9-22-17/h5-6,9,13H,4,7-8,10-12H2,1-3H3
• InChIKey: LIUUTWLDSLTXFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-ethyl-5-{1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC Traditional name: [(4-ethyl-5-{1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]dimethylamine
• Synonyms: 1-(4-ethyl-5-{1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.862567
• LogD (pH = 7.4): 2.1806903
• Log P: 2.2448158
• Molar Refractivity: 101.5398 cm^3
• Polarizability: 36.229053 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.97
• LOG S: -3.52
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 6