2-amino-N-[1-(3-phenylpropyl)piperidin-3-yl]pyridine-4-carboxamide

• ChemBase ID: 793314
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: C(=O)(NC1CN(CCCc2ccccc2)CCC1)c1cc(ncc1)N
• Canonical SMILES: Nc1nccc(c1)C(=O)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C20H26N4O/c21-19-14-17(10-11-22-19)20(25)23-18-9-5-13-24(15-18)12-4-8-16-6-2-1-3-7-16/h1-3,6-7,10-11,14,18H,4-5,8-9,12-13,15H2,(H2,21,22)(H,23,25)
• InChIKey: RPXSRQKMGUBMNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[1-(3-phenylpropyl)piperidin-3-yl]pyridine-4-carboxamide
• IUPAC Traditional name: 2-amino-N-[1-(3-phenylpropyl)piperidin-3-yl]pyridine-4-carboxamide
• Synonyms: 2-amino-N-[1-(3-phenylpropyl)-3-piperidinyl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.436538
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4425919
• LogD (pH = 7.4): 1.4043304
• Log P: 2.5373335
• Molar Refractivity: 102.089 cm^3
• Polarizability: 38.45545 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.15
• LOG S: -3.83
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 6