3-butanamido-N-[(1-propylpiperidin-3-yl)methyl]benzamide

• ChemBase ID: 404585
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: C(=O)(NCC1CN(CCC1)CCC)c1cc(NC(=O)CCC)ccc1
• Canonical SMILES: CCCN1CCCC(C1)CNC(=O)c1cccc(c1)NC(=O)CCC
• InChI: InChI=1S/C20H31N3O2/c1-3-7-19(24)22-18-10-5-9-17(13-18)20(25)21-14-16-8-6-12-23(15-16)11-4-2/h5,9-10,13,16H,3-4,6-8,11-12,14-15H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: KYAHTPJVJAAZKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butanamido-N-[(1-propylpiperidin-3-yl)methyl]benzamide
• IUPAC Traditional name: 3-butanamido-N-[(1-propylpiperidin-3-yl)methyl]benzamide
• Synonyms: 3-(butyrylamino)-N-[(1-propylpiperidin-3-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.772875
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.53780526
• LogD (pH = 7.4): 0.77273935
• Log P: 2.838671
• Molar Refractivity: 103.5669 cm^3
• Polarizability: 39.092716 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.97
• LOG S: -4.25
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8