N-({1-[(3-chlorophenyl)methyl]piperidin-3-yl}methyl)-3-phenylpropanamide

• ChemBase ID: 622832
• Molecular Formular: C22H27ClN2O
• Molecular Mass: 370.91558
• Monoisotopic Mass: 370.18119117
• SMILES: N1(Cc2cc(Cl)ccc2)CC(CNC(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(CCc1ccccc1)NCC1CCCN(C1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H27ClN2O/c23-21-10-4-8-19(14-21)16-25-13-5-9-20(17-25)15-24-22(26)12-11-18-6-2-1-3-7-18/h1-4,6-8,10,14,20H,5,9,11-13,15-17H2,(H,24,26)
• InChIKey: JQZGDPAHCNTXAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3-chlorophenyl)methyl]piperidin-3-yl}methyl)-3-phenylpropanamide
• IUPAC Traditional name: N-({1-[(3-chlorophenyl)methyl]piperidin-3-yl}methyl)-3-phenylpropanamide
• Synonyms: N-{[1-(3-chlorobenzyl)-3-piperidinyl]methyl}-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.358159
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8096865
• LogD (pH = 7.4): 3.5790138
• Log P: 4.3297777
• Molar Refractivity: 108.2732 cm^3
• Polarizability: 42.21133 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.2
• LOG S: -4.7
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7