3-methoxy-4-methyl-N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase ID: 752827
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: C(=O)(c1cc(c(cc1)C)OC)NCC1CN(Cc2cnccc2)CC1
• Canonical SMILES: COc1cc(ccc1C)C(=O)NCC1CCN(C1)Cc1cccnc1
• InChI: InChI=1S/C20H25N3O2/c1-15-5-6-18(10-19(15)25-2)20(24)22-12-17-7-9-23(14-17)13-16-4-3-8-21-11-16/h3-6,8,10-11,17H,7,9,12-14H2,1-2H3,(H,22,24)
• InChIKey: DDOTWEWVVDWJIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-methyl-N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 3-methoxy-4-methyl-N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}benzamide
• Synonyms: 3-methoxy-4-methyl-N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.88275
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8301578
• LogD (pH = 7.4): 0.9305608
• Log P: 1.9945079
• Molar Refractivity: 99.5625 cm^3
• Polarizability: 37.98183 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.33
• LOG S: -1.51
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6