N-[(1-butylpiperidin-4-yl)methyl]-2-[(prop-2-en-1-yl)amino]benzamide

• ChemBase ID: 690304
• Molecular Formular: C20H31N3O
• Molecular Mass: 329.47964
• Monoisotopic Mass: 329.24671263
• SMILES: c1(C(=O)NCC2CCN(CC2)CCCC)c(NCC=C)cccc1
• Canonical SMILES: CCCCN1CCC(CC1)CNC(=O)c1ccccc1NCC=C
• InChI: InChI=1S/C20H31N3O/c1-3-5-13-23-14-10-17(11-15-23)16-22-20(24)18-8-6-7-9-19(18)21-12-4-2/h4,6-9,17,21H,2-3,5,10-16H2,1H3,(H,22,24)
• InChIKey: CFWCQXZJDNLPNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-butylpiperidin-4-yl)methyl]-2-[(prop-2-en-1-yl)amino]benzamide
• IUPAC Traditional name: N-[(1-butylpiperidin-4-yl)methyl]-2-(prop-2-en-1-ylamino)benzamide
• Synonyms: 2-(allylamino)-N-[(1-butylpiperidin-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.353174
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.27454013
• LogD (pH = 7.4): 1.3412108
• Log P: 3.712896
• Molar Refractivity: 103.5323 cm^3
• Polarizability: 38.813267 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.14
• LOG S: -5.14
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 9