[3-(2-methoxyethyl)-1-(4-propylpyrimidine-5-carbonyl)piperidin-3-yl]methanol

• ChemBase ID: 469004
• Molecular Formular: C17H27N3O3
• Molecular Mass: 321.41458
• Monoisotopic Mass: 321.20524174
• SMILES: C(=O)(N1CC(CO)(CCC1)CCOC)c1c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCCC(C1)(CO)CCOC
• InChI: InChI=1S/C17H27N3O3/c1-3-5-15-14(10-18-13-19-15)16(22)20-8-4-6-17(11-20,12-21)7-9-23-2/h10,13,21H,3-9,11-12H2,1-2H3
• InChIKey: UMRBOKMDMDWMBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-methoxyethyl)-1-(4-propylpyrimidine-5-carbonyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [3-(2-methoxyethyl)-1-(4-propylpyrimidine-5-carbonyl)piperidin-3-yl]methanol
• Synonyms: {3-(2-methoxyethyl)-1-[(4-propyl-5-pyrimidinyl)carbonyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066476
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.58777165
• LogD (pH = 7.4): 0.58778757
• Log P: 0.58778775
• Molar Refractivity: 89.4808 cm^3
• Polarizability: 34.004612 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.22
• LOG S: -2.67
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 7