1-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase ID: 617700
• Molecular Formular: C22H28F3N3O3
• Molecular Mass: 439.4712296
• Monoisotopic Mass: 439.20827643
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H28F3N3O3/c1-16-20(31-13-12-30-16)21(29)28-7-3-6-19(15-28)27-10-8-26(9-11-27)18-5-2-4-17(14-18)22(23,24)25/h2,4-5,14,19H,3,6-13,15H2,1H3
• InChIKey: ZJGVZQOHKVLVAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC Traditional name: 1-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• Synonyms: 1-{1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-piperidinyl}-4-[3-(trifluoromethyl)phenyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.28371358
• LogD (pH = 7.4): 1.9276613
• Log P: 2.2910533
• Molar Refractivity: 113.9572 cm^3
• Polarizability: 41.87117 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.72
• LOG S: -4.74
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 3