4-{2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]pyridine-4-carbonyl}morpholine

• ChemBase ID: 694292
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: C(=O)(N1CCOCC1)c1cc(N2CCN(c3ncccc3C)CC2)ncc1
• Canonical SMILES: O=C(c1ccnc(c1)N1CCN(CC1)c1ncccc1C)N1CCOCC1
• InChI: InChI=1S/C20H25N5O2/c1-16-3-2-5-22-19(16)24-9-7-23(8-10-24)18-15-17(4-6-21-18)20(26)25-11-13-27-14-12-25/h2-6,15H,7-14H2,1H3
• InChIKey: NCWDPSVLQLQNJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]pyridine-4-carbonyl}morpholine
• IUPAC Traditional name: 4-{2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]pyridine-4-carbonyl}morpholine
• Synonyms: 4-{2-[4-(3-methyl-2-pyridinyl)-1-piperazinyl]isonicotinoyl}morpholine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 106.3359 cm^3
• Polarizability: 38.983242 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.9546301
• LogD (pH = 7.4): 2.0502408
• Log P: 2.166013

供应商提供(Chembridge)

• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: -0.03
• LOG S: -3.16