N-[(2-{4-[1-(piperidin-1-yl)ethyl]phenyl}phenyl)methyl]propanamide

• ChemBase ID: 326566
• Molecular Formular: C23H30N2O
• Molecular Mass: 350.4971
• Monoisotopic Mass: 350.23581359
• SMILES: N1(C(c2ccc(c3c(CNC(=O)CC)cccc3)cc2)C)CCCCC1
• Canonical SMILES: CCC(=O)NCc1ccccc1c1ccc(cc1)C(N1CCCCC1)C
• InChI: InChI=1S/C23H30N2O/c1-3-23(26)24-17-21-9-5-6-10-22(21)20-13-11-19(12-14-20)18(2)25-15-7-4-8-16-25/h5-6,9-14,18H,3-4,7-8,15-17H2,1-2H3,(H,24,26)
• InChIKey: FDJYYFFDBLRHPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-{4-[1-(piperidin-1-yl)ethyl]phenyl}phenyl)methyl]propanamide
• IUPAC Traditional name: N-[(2-{4-[1-(piperidin-1-yl)ethyl]phenyl}phenyl)methyl]propanamide
• Synonyms: N-{[4'-(1-piperidin-1-ylethyl)biphenyl-2-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.8248
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0402229
• LogD (pH = 7.4): 2.1289566
• Log P: 4.47396
• Molar Refractivity: 108.8418 cm^3
• Polarizability: 43.638573 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.91
• LOG S: -5.09
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6