3-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase ID: 433596
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: C(=O)(c1cc(CC2CN(CC2)CCCOC)ccc1)N
• Canonical SMILES: COCCCN1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C16H24N2O2/c1-20-9-3-7-18-8-6-14(12-18)10-13-4-2-5-15(11-13)16(17)19/h2,4-5,11,14H,3,6-10,12H2,1H3,(H2,17,19)
• InChIKey: IRPPIMAGEKBTTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 3-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}benzamide
• Synonyms: 3-{[1-(3-methoxypropyl)-3-pyrrolidinyl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6072035
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0437381
• LogD (pH = 7.4): -1.0328531
• Log P: 1.4029369
• Molar Refractivity: 81.684 cm^3
• Polarizability: 31.144196 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.54
• LOG S: -2.53
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 7