N-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]-3-(piperidin-3-yl)benzamide

• ChemBase ID: 680307
• Molecular Formular: C21H31N3O
• Molecular Mass: 341.49034
• Monoisotopic Mass: 341.24671263
• SMILES: N12C(CCNC(=O)c3cc(C4CNCCC4)ccc3)(CCC1)CCC2
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCCC12CCCN2CCC1
• InChI: InChI=1S/C21H31N3O/c25-20(23-12-10-21-8-3-13-24(21)14-4-9-21)18-6-1-5-17(15-18)19-7-2-11-22-16-19/h1,5-6,15,19,22H,2-4,7-14,16H2,(H,23,25)
• InChIKey: TUSXWAKKGSNXTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]-3-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-[2-(hexahydropyrrolizin-7a-yl)ethyl]-3-(piperidin-3-yl)benzamide
• Synonyms: 3-piperidin-3-yl-N-[2-(tetrahydro-1H-pyrrolo[1,2-a]pyrrol-7a(5H)-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.013535
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.592038
• LogD (pH = 7.4): -3.1749527
• Log P: 2.1043158
• Molar Refractivity: 102.9034 cm^3
• Polarizability: 39.73878 Å^3
• Polar Surface Area: 44.37 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: 2.59
• LOG S: -3.9
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5