1-[3-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-oxopropyl]azepan-2-one

• ChemBase ID: 454556
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: N1(C(=O)CCN2C(=O)CCCCC2)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)CCN1CCCCCC1=O
• InChI: InChI=1S/C21H30N2O3/c24-16-19-6-4-5-17(14-19)13-18-8-11-23(15-18)21(26)9-12-22-10-3-1-2-7-20(22)25/h4-6,14,18,24H,1-3,7-13,15-16H2
• InChIKey: OVXQVMSLCWGSAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-oxopropyl]azepan-2-one
• IUPAC Traditional name: 1-[3-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-oxopropyl]azepan-2-one
• Synonyms: 1-(3-{3-[3-(hydroxymethyl)benzyl]pyrrolidin-1-yl}-3-oxopropyl)azepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.001338
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4704026
• LogD (pH = 7.4): 1.4704028
• Log P: 1.4704028
• Molar Refractivity: 102.2807 cm^3
• Polarizability: 39.52439 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.84
• LOG S: -3.38
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 6