4-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidine-4-carbonyl}morpholine

• ChemBase ID: 652790
• Molecular Formular: C17H26N4O2
• Molecular Mass: 318.41394
• Monoisotopic Mass: 318.20557609
• SMILES: C(=O)(N1CCOCC1)C1CCN(Cc2nc(ncc2)CC)CC1
• Canonical SMILES: CCc1nccc(n1)CN1CCC(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H26N4O2/c1-2-16-18-6-3-15(19-16)13-20-7-4-14(5-8-20)17(22)21-9-11-23-12-10-21/h3,6,14H,2,4-5,7-13H2,1H3
• InChIKey: INFUDIRTJWQCLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidine-4-carbonyl}morpholine
• IUPAC Traditional name: 4-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidine-4-carbonyl}morpholine
• Synonyms: 4-({1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-4-yl}carbonyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.85167927
• LogD (pH = 7.4): 0.56843114
• Log P: 0.7394548
• Molar Refractivity: 89.0661 cm^3
• Polarizability: 34.377728 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.04
• LOG S: -2.8
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4