4-({1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]piperidin-2-yl}methyl)morpholine

• ChemBase ID: 860527
• Molecular Formular: C20H33N5O
• Molecular Mass: 359.50892
• Monoisotopic Mass: 359.2685107
• SMILES: c1(N2C(CN3CCOCC3)CCCC2)nc(nc(c1)C1CCNCC1)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCNCC1)N1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C20H33N5O/c1-16-22-19(17-5-7-21-8-6-17)14-20(23-16)25-9-3-2-4-18(25)15-24-10-12-26-13-11-24/h14,17-18,21H,2-13,15H2,1H3
• InChIKey: GVMYPGQEMKXZQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]piperidin-2-yl}methyl)morpholine
• IUPAC Traditional name: 4-({1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]piperidin-2-yl}methyl)morpholine
• Synonyms: 4-{[1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)piperidin-2-yl]methyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7769578
• LogD (pH = 7.4): -0.48664328
• Log P: 2.1647584
• Molar Refractivity: 106.0177 cm^3
• Polarizability: 40.541714 Å^3
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.95
• LOG S: -2.48
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 4