N-[3-({[2-(4-phenylpiperidin-1-yl)ethyl]carbamoyl}amino)phenyl]acetamide

• ChemBase ID: 594776
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: C(=O)(Nc1cc(NC(=O)C)ccc1)NCCN1CCC(CC1)c1ccccc1
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)C)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-17(27)24-20-8-5-9-21(16-20)25-22(28)23-12-15-26-13-10-19(11-14-26)18-6-3-2-4-7-18/h2-9,16,19H,10-15H2,1H3,(H,24,27)(H2,23,25,28)
• InChIKey: RONGPTCDYJUGBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({[2-(4-phenylpiperidin-1-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• IUPAC Traditional name: N-[3-({[2-(4-phenylpiperidin-1-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• Synonyms: N-{3-[({[2-(4-phenylpiperidin-1-yl)ethyl]amino}carbonyl)amino]phenyl}acetamide

CALCULATED PROPERTIES

JChem

• H Donor: 3
• LogD (pH = 5.5): -0.07153544
• LogD (pH = 7.4): 1.7011628
• Log P: 2.6286309
• Molar Refractivity: 114.1621 cm^3
• Polarizability: 42.586674 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.221266
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 3
• Log P: 3.02
• LOG S: -4.55
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3