2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase ID: 327953
• Molecular Formular: C16H20F3N5O
• Molecular Mass: 355.3581096
• Monoisotopic Mass: 355.16199495
• SMILES: c1(N2CCC(Cc3nc(on3)C)CC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C16H20F3N5O/c1-11-21-14(23-25-11)10-12-4-8-24(9-5-12)15-20-7-3-13(22-15)2-6-16(17,18)19/h3,7,12H,2,4-6,8-10H2,1H3
• InChIKey: VRFCKJFHVVDGNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC Traditional name: 2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-4-(3,3,3-trifluoropropyl)pyrimidine
• Synonyms: 2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-4-(3,3,3-trifluoropropyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.134932
• LogD (pH = 7.4): 3.1450005
• Log P: 3.1451306
• Molar Refractivity: 87.7521 cm^3
• Polarizability: 31.256903 Å^3
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.42
• LOG S: -3.86
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 5