N-(3-acetylphenyl)-4-[(2-methylpyrrolidin-1-yl)methyl]benzamide

• ChemBase ID: 730411
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: N1(Cc2ccc(C(=O)Nc3cc(C(=O)C)ccc3)cc2)C(CCC1)C
• Canonical SMILES: CC1CCCN1Cc1ccc(cc1)C(=O)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C21H24N2O2/c1-15-5-4-12-23(15)14-17-8-10-18(11-9-17)21(25)22-20-7-3-6-19(13-20)16(2)24/h3,6-11,13,15H,4-5,12,14H2,1-2H3,(H,22,25)
• InChIKey: UPIXDTFEOMDLPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetylphenyl)-4-[(2-methylpyrrolidin-1-yl)methyl]benzamide
• IUPAC Traditional name: N-(3-acetylphenyl)-4-[(2-methylpyrrolidin-1-yl)methyl]benzamide
• Synonyms: N-(3-acetylphenyl)-4-[(2-methylpyrrolidin-1-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.293747
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.05596228
• LogD (pH = 7.4): 1.4742651
• Log P: 3.3865473
• Molar Refractivity: 102.4968 cm^3
• Polarizability: 38.522762 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.54
• LOG S: -4.68
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5