N,N-diethyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidine-3-carboxamide

• ChemBase ID: 339077
• Molecular Formular: C17H25F3N4O
• Molecular Mass: 358.4018096
• Monoisotopic Mass: 358.1980461
• SMILES: c1(N2CC(C(=O)N(CC)CC)CCC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)c1nccc(n1)CCC(F)(F)F)CC
• InChI: InChI=1S/C17H25F3N4O/c1-3-23(4-2)15(25)13-6-5-11-24(12-13)16-21-10-8-14(22-16)7-9-17(18,19)20/h8,10,13H,3-7,9,11-12H2,1-2H3
• InChIKey: IFLJQDPGLOJCQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N,N-diethyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidine-3-carboxamide
• Synonyms: N,N-diethyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8761656
• LogD (pH = 7.4): 2.8861167
• Log P: 2.886245
• Molar Refractivity: 91.0403 cm^3
• Polarizability: 33.319035 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.74
• LOG S: -4.15
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6