4-{1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine

• ChemBase ID: 414446
• Molecular Formular: C21H33N5O2
• Molecular Mass: 387.51902
• Monoisotopic Mass: 387.26342532
• SMILES: c1(N2CCC(N3CC(C(=O)N4CCOCC4)CCC3)CC2)ncc(cn1)CC
• Canonical SMILES: CCc1cnc(nc1)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H33N5O2/c1-2-17-14-22-21(23-15-17)25-8-5-19(6-9-25)26-7-3-4-18(16-26)20(27)24-10-12-28-13-11-24/h14-15,18-19H,2-13,16H2,1H3
• InChIKey: RXPWBDYDZQAJRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• IUPAC Traditional name: 4-{1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• Synonyms: 1'-(5-ethylpyrimidin-2-yl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.8937392
• LogD (pH = 7.4): -0.5518687
• Log P: 1.4722887
• Molar Refractivity: 111.1082 cm^3
• Polarizability: 42.15703 Å^3
• Polar Surface Area: 61.8 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: 2.65
• LOG S: -4.29
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4