N-methyl-5-{4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl}pyrimidin-2-amine

• ChemBase ID: 313941
• Molecular Formular: C18H19F3N4O2
• Molecular Mass: 380.3642696
• Monoisotopic Mass: 380.14601053
• SMILES: C(=O)(N1CCC(Oc2cc(C(F)(F)F)ccc2)CC1)c1cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N4O2/c1-22-17-23-10-12(11-24-17)16(26)25-7-5-14(6-8-25)27-15-4-2-3-13(9-15)18(19,20)21/h2-4,9-11,14H,5-8H2,1H3,(H,22,23,24)
• InChIKey: JMJBHXHYNQNNSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-{4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl}pyrimidin-2-amine
• IUPAC Traditional name: N-methyl-5-{4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl}pyrimidin-2-amine
• Synonyms: N-methyl-5-({4-[3-(trifluoromethyl)phenoxy]-1-piperidinyl}carbonyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.818905
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0292578
• LogD (pH = 7.4): 2.0293505
• Log P: 2.0293517
• Molar Refractivity: 95.6918 cm^3
• Polarizability: 34.280277 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.69
• LOG S: -3.42
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5