N-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]-4-(piperidin-3-ylmethyl)benzamide

• ChemBase ID: 784854
• Molecular Formular: C22H33N3O
• Molecular Mass: 355.51692
• Monoisotopic Mass: 355.26236269
• SMILES: N12C(CCNC(=O)c3ccc(CC4CNCCC4)cc3)(CCC1)CCC2
• Canonical SMILES: O=C(c1ccc(cc1)CC1CCCNC1)NCCC12CCCN2CCC1
• InChI: InChI=1S/C22H33N3O/c26-21(24-13-11-22-9-2-14-25(22)15-3-10-22)20-7-5-18(6-8-20)16-19-4-1-12-23-17-19/h5-8,19,23H,1-4,9-17H2,(H,24,26)
• InChIKey: YADARAWGPOTJLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]-4-(piperidin-3-ylmethyl)benzamide
• IUPAC Traditional name: N-[2-(hexahydropyrrolizin-7a-yl)ethyl]-4-(piperidin-3-ylmethyl)benzamide
• Synonyms: 4-(3-piperidinylmethyl)-N-[2-(tetrahydro-1H-pyrrolizin-7a(5H)-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.196684
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.158672
• LogD (pH = 7.4): -2.9253373
• Log P: 2.5488844
• Molar Refractivity: 107.5044 cm^3
• Polarizability: 41.58483 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.95
• LOG S: -4.31
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6