N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)pent-4-enamide

• ChemBase ID: 558040
• Molecular Formular: C20H30N2O
• Molecular Mass: 314.465
• Monoisotopic Mass: 314.23581359
• SMILES: N(C(=O)CCC=C)(CC1CN(CCC1)C)CCc1ccccc1
• Canonical SMILES: C=CCCC(=O)N(CC1CCCN(C1)C)CCc1ccccc1
• InChI: InChI=1S/C20H30N2O/c1-3-4-12-20(23)22(15-13-18-9-6-5-7-10-18)17-19-11-8-14-21(2)16-19/h3,5-7,9-10,19H,1,4,8,11-17H2,2H3
• InChIKey: IXDIJSKEXRLOMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)pent-4-enamide
• IUPAC Traditional name: N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)pent-4-enamide
• Synonyms: N-[(1-methyl-3-piperidinyl)methyl]-N-(2-phenylethyl)-4-pentenamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.13949452
• LogD (pH = 7.4): 1.8044599
• Log P: 3.2448468
• Molar Refractivity: 97.6702 cm^3
• Polarizability: 37.910976 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.88
• LOG S: -3.04
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 8