N-cyclopropyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)pent-4-enamide

• ChemBase ID: 524767
• Molecular Formular: C22H32N2O2
• Molecular Mass: 356.50168
• Monoisotopic Mass: 356.24637827
• SMILES: N(C1CC1)(C(=O)CCC=C)Cc1cc(OCCN2CCCCC2)ccc1
• Canonical SMILES: C=CCCC(=O)N(C1CC1)Cc1cccc(c1)OCCN1CCCCC1
• InChI: InChI=1S/C22H32N2O2/c1-2-3-10-22(25)24(20-11-12-20)18-19-8-7-9-21(17-19)26-16-15-23-13-5-4-6-14-23/h2,7-9,17,20H,1,3-6,10-16,18H2
• InChIKey: DWEWGBXNBXFLKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)pent-4-enamide
• IUPAC Traditional name: N-cyclopropyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)pent-4-enamide
• Synonyms: N-cyclopropyl-N-{3-[2-(1-piperidinyl)ethoxy]benzyl}-4-pentenamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.48610488
• LogD (pH = 7.4): 2.1432755
• Log P: 3.604126
• Molar Refractivity: 106.5804 cm^3
• Polarizability: 41.513115 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.69
• LOG S: -2.94
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 10