N-phenyl-3-({[3-(piperidin-1-ylmethyl)phenyl]carbamoyl}amino)propanamide

• ChemBase ID: 676744
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: C(=O)(Nc1cc(CN2CCCCC2)ccc1)NCCC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1cccc(c1)CN1CCCCC1)NCCC(=O)Nc1ccccc1
• InChI: InChI=1S/C22H28N4O2/c27-21(24-19-9-3-1-4-10-19)12-13-23-22(28)25-20-11-7-8-18(16-20)17-26-14-5-2-6-15-26/h1,3-4,7-11,16H,2,5-6,12-15,17H2,(H,24,27)(H2,23,25,28)
• InChIKey: YVZVTKPMJVKIRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-3-({[3-(piperidin-1-ylmethyl)phenyl]carbamoyl}amino)propanamide
• IUPAC Traditional name: N-phenyl-3-({[3-(piperidin-1-ylmethyl)phenyl]carbamoyl}amino)propanamide
• Synonyms: N~1~-phenyl-N~3~-({[3-(piperidin-1-ylmethyl)phenyl]amino}carbonyl)-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.410203
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6980142E-4
• LogD (pH = 7.4): 1.6982411
• Log P: 3.0421476
• Molar Refractivity: 114.2404 cm^3
• Polarizability: 42.66142 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.82
• LOG S: -4.38
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 7