N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-3-(piperidin-3-yl)benzamide

• ChemBase ID: 539837
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: C(=O)(N1CCCC1)CCNC(=O)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: O=C(N1CCCC1)CCNC(=O)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C19H27N3O2/c23-18(22-11-1-2-12-22)8-10-21-19(24)16-6-3-5-15(13-16)17-7-4-9-20-14-17/h3,5-6,13,17,20H,1-2,4,7-12,14H2,(H,21,24)
• InChIKey: GRSABJUSDWVBEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-3-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-3-(piperidin-3-yl)benzamide
• Synonyms: N-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-piperidin-3-ylbenzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.007705
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2243702
• LogD (pH = 7.4): -1.4822248
• Log P: 0.99178386
• Molar Refractivity: 95.3177 cm^3
• Polarizability: 36.45596 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.45
• LOG S: -2.84
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5