3-{[1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase ID: 387541
• Molecular Formular: C21H24N2O
• Molecular Mass: 320.42806
• Monoisotopic Mass: 320.1888634
• SMILES: N1(C2Cc3c(C2)cccc3)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: NC(=O)c1cccc(c1)CC1CCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H24N2O/c22-21(24)19-7-3-4-15(11-19)10-16-8-9-23(14-16)20-12-17-5-1-2-6-18(17)13-20/h1-7,11,16,20H,8-10,12-14H2,(H2,22,24)
• InChIKey: FAXYXMBVAXHEGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 3-{[1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-3-yl]methyl}benzamide
• Synonyms: 3-{[1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-3-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.607214
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.025044775
• LogD (pH = 7.4): 0.7376087
• Log P: 3.5027425
• Molar Refractivity: 98.1225 cm^3
• Polarizability: 37.342 Å^3
• Polar Surface Area: 46.33 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: 3.58
• LOG S: -4.59
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4