2-(4-phenylpiperidin-1-yl)-N-{3-[(pyridin-3-yl)amino]propyl}acetamide

• ChemBase ID: 345632
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: N1(CC(=O)NCCCNc2cnccc2)CCC(CC1)c1ccccc1
• Canonical SMILES: O=C(CN1CCC(CC1)c1ccccc1)NCCCNc1cccnc1
• InChI: InChI=1S/C21H28N4O/c26-21(24-13-5-12-23-20-8-4-11-22-16-20)17-25-14-9-19(10-15-25)18-6-2-1-3-7-18/h1-4,6-8,11,16,19,23H,5,9-10,12-15,17H2,(H,24,26)
• InChIKey: PIIJQZZPTVOHKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-phenylpiperidin-1-yl)-N-{3-[(pyridin-3-yl)amino]propyl}acetamide
• IUPAC Traditional name: 2-(4-phenylpiperidin-1-yl)-N-[3-(pyridin-3-ylamino)propyl]acetamide
• Synonyms: 2-(4-phenyl-1-piperidinyl)-N-[3-(3-pyridinylamino)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.62853
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0053314
• LogD (pH = 7.4): 0.9990988
• Log P: 1.4728618
• Molar Refractivity: 106.5685 cm^3
• Polarizability: 40.51837 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.53
• LOG S: -3.08
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 8