4-[4-(3-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-(trifluoromethyl)pyrimidine

• ChemBase ID: 692597
• Molecular Formular: C18H21F3N4O
• Molecular Mass: 366.3807496
• Monoisotopic Mass: 366.16674597
• SMILES: n1c(C(F)(F)F)nccc1N1CC(N(c2cc(OC)ccc2)CC1)(C)C
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1(C)C)c1ccnc(n1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O/c1-17(2)12-24(15-7-8-22-16(23-15)18(19,20)21)9-10-25(17)13-5-4-6-14(11-13)26-3/h4-8,11H,9-10,12H2,1-3H3
• InChIKey: ACYJCDRSSAKTCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 4-[4-(3-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-(trifluoromethyl)pyrimidine
• Synonyms: 4-[4-(3-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-(trifluoromethyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.640923
• LogD (pH = 7.4): 4.6411653
• Log P: 4.641168
• Molar Refractivity: 95.1678 cm^3
• Polarizability: 34.330013 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.77
• LOG S: -4.69
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4