4-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-3-(1H-pyrrol-1-yl)benzamide

• ChemBase ID: 825717
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: n1(c2cc(C(=O)NCC3CN(CC3)C)ccc2C)cccc1
• Canonical SMILES: CN1CCC(C1)CNC(=O)c1ccc(c(c1)n1cccc1)C
• InChI: InChI=1S/C18H23N3O/c1-14-5-6-16(11-17(14)21-8-3-4-9-21)18(22)19-12-15-7-10-20(2)13-15/h3-6,8-9,11,15H,7,10,12-13H2,1-2H3,(H,19,22)
• InChIKey: GRZCJBKNRBSGBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.527085
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6159413
• LogD (pH = 7.4): 0.955948
• Log P: 2.606897
• Molar Refractivity: 100.396 cm^3
• Polarizability: 34.771126 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.61
• LOG S: -3.6
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 4