N-[3-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-oxopropyl]-3-methoxybenzamide

• ChemBase ID: 669859
• Molecular Formular: C23H28N2O4
• Molecular Mass: 396.47942
• Monoisotopic Mass: 396.20490739
• SMILES: N1(C(=O)CCNC(=O)c2cc(OC)ccc2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)NCCC(=O)N1CCC(C1)Cc1ccc(cc1)CO
• InChI: InChI=1S/C23H28N2O4/c1-29-21-4-2-3-20(14-21)23(28)24-11-9-22(27)25-12-10-19(15-25)13-17-5-7-18(16-26)8-6-17/h2-8,14,19,26H,9-13,15-16H2,1H3,(H,24,28)
• InChIKey: UYZNCSZKUFTBDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-oxopropyl]-3-methoxybenzamide
• IUPAC Traditional name: N-[3-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-oxopropyl]-3-methoxybenzamide
• Synonyms: N-(3-{3-[4-(hydroxymethyl)benzyl]pyrrolidin-1-yl}-3-oxopropyl)-3-methoxybenzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.459911
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8270894
• LogD (pH = 7.4): 1.8270895
• Log P: 1.8270897
• Molar Refractivity: 112.4204 cm^3
• Polarizability: 42.941532 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.6
• LOG S: -3.46
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 8