N-[3-(3-phenylpropanamido)phenyl]-4-(pyrrolidin-1-yl)butanamide

• ChemBase ID: 786985
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: C(=O)(Nc1cc(NC(=O)CCCN2CCCC2)ccc1)CCc1ccccc1
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)CCc1ccccc1)CCCN1CCCC1
• InChI: InChI=1S/C23H29N3O2/c27-22(12-7-17-26-15-4-5-16-26)24-20-10-6-11-21(18-20)25-23(28)14-13-19-8-2-1-3-9-19/h1-3,6,8-11,18H,4-5,7,12-17H2,(H,24,27)(H,25,28)
• InChIKey: KRSNTDVYWIEHQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-phenylpropanamido)phenyl]-4-(pyrrolidin-1-yl)butanamide
• IUPAC Traditional name: N-[3-(3-phenylpropanamido)phenyl]-4-(pyrrolidin-1-yl)butanamide
• Synonyms: N-{3-[(3-phenylpropanoyl)amino]phenyl}-4-pyrrolidin-1-ylbutanamide

CALCULATED PROPERTIES

JChem

• Polarizability: 43.377438 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 13.599131
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.14044198
• LogD (pH = 7.4): 1.3386247
• Log P: 3.550545
• Molar Refractivity: 115.5313 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 9
• H Acceptors: 3
• H Donor: 2
• Log P: 3.49
• LOG S: -4.95