4-hydroxy-3-methyl-N-{[1-(oxan-4-yl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase ID: 772253
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: N1(CC(CNC(=O)c2cc(c(cc2)O)C)CC1)C1CCOCC1
• Canonical SMILES: O=C(c1ccc(c(c1)C)O)NCC1CCN(C1)C1CCOCC1
• InChI: InChI=1S/C18H26N2O3/c1-13-10-15(2-3-17(13)21)18(22)19-11-14-4-7-20(12-14)16-5-8-23-9-6-16/h2-3,10,14,16,21H,4-9,11-12H2,1H3,(H,19,22)
• InChIKey: SQFUSWPOANLOKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-methyl-N-{[1-(oxan-4-yl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 4-hydroxy-3-methyl-N-{[1-(oxan-4-yl)pyrrolidin-3-yl]methyl}benzamide
• Synonyms: 4-hydroxy-3-methyl-N-{[1-(tetrahydro-2H-pyran-4-yl)pyrrolidin-3-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.776417
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1195421
• LogD (pH = 7.4): -0.98928547
• Log P: 0.14679097
• Molar Refractivity: 91.1 cm^3
• Polarizability: 34.709206 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.24
• LOG S: -3.71
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4