N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-3-(morpholin-4-yl)propanamide

• ChemBase ID: 790886
• Molecular Formular: C23H37N3O2
• Molecular Mass: 387.55878
• Monoisotopic Mass: 387.28857744
• SMILES: N1(CC(NC(=O)CCN2CCOCC2)CCC1)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)CCN1CCOCC1)C
• InChI: InChI=1S/C23H37N3O2/c1-19(2)16-20-5-7-21(8-6-20)17-26-10-3-4-22(18-26)24-23(27)9-11-25-12-14-28-15-13-25/h5-8,19,22H,3-4,9-18H2,1-2H3,(H,24,27)
• InChIKey: DPRQUSMETAAYPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-3-(morpholin-4-yl)propanamide
• IUPAC Traditional name: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-3-(morpholin-4-yl)propanamide
• Synonyms: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-3-(4-morpholinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.798967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2308009
• LogD (pH = 7.4): 1.9918666
• Log P: 3.0016584
• Molar Refractivity: 115.2002 cm^3
• Polarizability: 45.058254 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.41
• LOG S: -2.15
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7