2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase ID: 331770
• Molecular Formular: C16H23F3N4
• Molecular Mass: 328.3758296
• Monoisotopic Mass: 328.18748142
• SMILES: N1(c2nc(ccn2)CCC(F)(F)F)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C16H23F3N4/c1-12-4-2-3-9-23(12)14-10-22(11-14)15-20-8-6-13(21-15)5-7-16(17,18)19/h6,8,12,14H,2-5,7,9-11H2,1H3
• InChIKey: PTJOWTRKZNIWEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC Traditional name: 2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
• Synonyms: 2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.95174074
• LogD (pH = 7.4): 2.7220023
• Log P: 3.4770293
• Molar Refractivity: 83.9807 cm^3
• Polarizability: 31.006124 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.42
• LOG S: -3.51
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4