4-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]-2-(trifluoromethyl)morpholine

• ChemBase ID: 825877
• Molecular Formular: C16H21F3N4O2
• Molecular Mass: 358.3587496
• Monoisotopic Mass: 358.16166059
• SMILES: C(C1CN(c2cc(C(=O)N3CCN(CC3)C)ccn2)CCO1)(F)(F)F
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccnc(c1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C16H21F3N4O2/c1-21-4-6-22(7-5-21)15(24)12-2-3-20-14(10-12)23-8-9-25-13(11-23)16(17,18)19/h2-3,10,13H,4-9,11H2,1H3
• InChIKey: NHHKUGBRHJSSLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]-2-(trifluoromethyl)morpholine
• IUPAC Traditional name: 4-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]-2-(trifluoromethyl)morpholine
• Synonyms: 4-{4-[(4-methylpiperazin-1-yl)carbonyl]pyridin-2-yl}-2-(trifluoromethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.025379999
• LogD (pH = 7.4): 1.2973796
• Log P: 1.3995496
• Molar Refractivity: 87.7599 cm^3
• Polarizability: 31.970417 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.21
• LOG S: -2.94
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 3