{1-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-3-propylpiperidin-3-yl}methanol

• ChemBase ID: 598556
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: N1(C(=O)c2cnc(nc2)N2CCOCC2)CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C18H28N4O3/c1-2-4-18(14-23)5-3-6-22(13-18)16(24)15-11-19-17(20-12-15)21-7-9-25-10-8-21/h11-12,23H,2-10,13-14H2,1H3
• InChIKey: ALIFSUAQWVTRIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-3-propylpiperidin-3-yl}methanol
• IUPAC Traditional name: {1-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-3-propylpiperidin-3-yl}methanol
• Synonyms: (1-{[2-(4-morpholinyl)-5-pyrimidinyl]carbonyl}-3-propyl-3-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070454
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1177135
• LogD (pH = 7.4): 1.1177627
• Log P: 1.1177633
• Molar Refractivity: 97.0316 cm^3
• Polarizability: 36.34869 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.68
• LOG S: -2.32
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 5