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

• ChemBase ID: 790941
• Molecular Formular: C20H30N2O
• Molecular Mass: 314.465
• Monoisotopic Mass: 314.23581359
• SMILES: N1(CC(NC(=O)CC=C)CCC1)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: C=CCC(=O)NC1CCCN(C1)Cc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C20H30N2O/c1-4-6-20(23)21-19-7-5-12-22(15-19)14-18-10-8-17(9-11-18)13-16(2)3/h4,8-11,16,19H,1,5-7,12-15H2,2-3H3,(H,21,23)
• InChIKey: XUADOJIZZSZGRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.851599
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3095865
• LogD (pH = 7.4): 3.083645
• Log P: 3.9327643
• Molar Refractivity: 97.2693 cm^3
• Polarizability: 37.827778 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: 4.58
• LOG S: -3.48
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6