1-(2,6-dimethylpyrimidine-4-carbonyl)-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

• ChemBase ID: 520023
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(C(CC1)(CN1CCOCC1)O)(C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C19H30N4O3/c1-14-11-16(21-15(2)20-14)17(24)23-6-5-19(25,18(3,4)12-23)13-22-7-9-26-10-8-22/h11,25H,5-10,12-13H2,1-4H3
• InChIKey: UJAFZFHUDKLAGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dimethylpyrimidine-4-carbonyl)-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• IUPAC Traditional name: 1-(2,6-dimethylpyrimidine-4-carbonyl)-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• Synonyms: 1-[(2,6-dimethylpyrimidin-4-yl)carbonyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.928125
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9913468
• LogD (pH = 7.4): -0.26120043
• Log P: 0.26249126
• Molar Refractivity: 99.9048 cm^3
• Polarizability: 38.414177 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: 6
• H Donor: 1
• Log P: 0.38
• LOG S: -2.17
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 3