3-phenyl-N-(4-{4-[(prop-2-en-1-yl)amino]piperidin-1-yl}phenyl)propanamide

• ChemBase ID: 503546
• Molecular Formular: C23H29N3O
• Molecular Mass: 363.49586
• Monoisotopic Mass: 363.23106256
• SMILES: N1(c2ccc(NC(=O)CCc3ccccc3)cc2)CCC(CC1)NCC=C
• Canonical SMILES: C=CCNC1CCN(CC1)c1ccc(cc1)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C23H29N3O/c1-2-16-24-20-14-17-26(18-15-20)22-11-9-21(10-12-22)25-23(27)13-8-19-6-4-3-5-7-19/h2-7,9-12,20,24H,1,8,13-18H2,(H,25,27)
• InChIKey: VLEVCGNLVBNJAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-N-(4-{4-[(prop-2-en-1-yl)amino]piperidin-1-yl}phenyl)propanamide
• IUPAC Traditional name: 3-phenyl-N-{4-[4-(prop-2-en-1-ylamino)piperidin-1-yl]phenyl}propanamide
• Synonyms: N-{4-[4-(allylamino)-1-piperidinyl]phenyl}-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.778092
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.76784366
• LogD (pH = 7.4): 1.6902231
• Log P: 3.9729166
• Molar Refractivity: 113.9916 cm^3
• Polarizability: 43.11027 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.55
• LOG S: -5.18
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 8