4-{5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]pyridin-2-yl}morpholine

• ChemBase ID: 495199
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: N1(C(=O)c2cnc(N3CCOCC3)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(nc1)N1CCOCC1
• InChI: InChI=1S/C19H30N4O2/c1-4-17-14-22(7-8-23(17)15(2)3)19(24)16-5-6-18(20-13-16)21-9-11-25-12-10-21/h5-6,13,15,17H,4,7-12,14H2,1-3H3
• InChIKey: YRRSBZRMWCXLBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]pyridin-2-yl}morpholine
• IUPAC Traditional name: 4-[5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)pyridin-2-yl]morpholine
• Synonyms: 4-{5-[(3-ethyl-4-isopropylpiperazin-1-yl)carbonyl]pyridin-2-yl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.3363721
• LogD (pH = 7.4): 1.4619712
• Log P: 2.0971668
• Molar Refractivity: 100.7498 cm^3
• Polarizability: 38.105614 Å^3
• Polar Surface Area: 48.91 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: 1.11
• LOG S: -2.67
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 4