N-{3-[2-(3-cyanopiperidin-1-yl)-2-oxoethoxy]phenyl}propanamide

• ChemBase ID: 778335
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: N1(C(=O)COc2cc(NC(=O)CC)ccc2)CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)C(=O)COc1cccc(c1)NC(=O)CC
• InChI: InChI=1S/C17H21N3O3/c1-2-16(21)19-14-6-3-7-15(9-14)23-12-17(22)20-8-4-5-13(10-18)11-20/h3,6-7,9,13H,2,4-5,8,11-12H2,1H3,(H,19,21)
• InChIKey: WSNOZCGENWCILE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[2-(3-cyanopiperidin-1-yl)-2-oxoethoxy]phenyl}propanamide
• IUPAC Traditional name: N-{3-[2-(3-cyanopiperidin-1-yl)-2-oxoethoxy]phenyl}propanamide
• Synonyms: N-{3-[2-(3-cyano-1-piperidinyl)-2-oxoethoxy]phenyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7913065
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1591805
• LogD (pH = 7.4): 1.1591804
• Log P: 1.1591805
• Molar Refractivity: 86.9185 cm^3
• Polarizability: 32.80517 Å^3
• Polar Surface Area: 82.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.27
• LOG S: -2.85
• Polar Surface Area: 82.43 Å^2
• Rotatable Bonds: 5