3-{3-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}phenol

• ChemBase ID: 528779
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: N1(C(=O)c2cc(O)ccc2)CC(c2cc(N3CCOCC3)ncn2)CCC1
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCCC(C1)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C20H24N4O3/c25-17-5-1-3-15(11-17)20(26)24-6-2-4-16(13-24)18-12-19(22-14-21-18)23-7-9-27-10-8-23/h1,3,5,11-12,14,16,25H,2,4,6-10,13H2
• InChIKey: FXXOAJJLSBEWJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}phenol
• IUPAC Traditional name: 3-{3-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}phenol
• Synonyms: 3-({3-[6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.818325
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.036362
• LogD (pH = 7.4): 2.0683355
• Log P: 2.0851433
• Molar Refractivity: 103.6253 cm^3
• Polarizability: 38.534042 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.04
• LOG S: -2.65
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 3