N-methyl-4-{[4-(piperidin-3-yl)phenyl]formamido}butanamide

• ChemBase ID: 589309
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: C(=O)(c1ccc(cc1)C1CNCCC1)NCCCC(=O)NC
• Canonical SMILES: CNC(=O)CCCNC(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C17H25N3O2/c1-18-16(21)5-3-11-20-17(22)14-8-6-13(7-9-14)15-4-2-10-19-12-15/h6-9,15,19H,2-5,10-12H2,1H3,(H,18,21)(H,20,22)
• InChIKey: ANJYUJGVAPXPKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-{[4-(piperidin-3-yl)phenyl]formamido}butanamide
• IUPAC Traditional name: N-methyl-4-{[4-(piperidin-3-yl)phenyl]formamido}butanamide
• Synonyms: N-[4-(methylamino)-4-oxobutyl]-4-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.032724
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.567415
• LogD (pH = 7.4): -1.8561236
• Log P: 0.65097153
• Molar Refractivity: 87.635 cm^3
• Polarizability: 33.501633 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.45
• LOG S: -1.8
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6