2-(methylamino)-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyridine-4-carboxamide

• ChemBase ID: 327231
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: C(=O)(c1cc(ncc1)NC)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: CNc1nccc(c1)C(=O)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-21-19-14-17(9-10-22-19)20(25)23-11-13-24-12-5-8-18(15-24)16-6-3-2-4-7-16/h2-4,6-7,9-10,14,18H,5,8,11-13,15H2,1H3,(H,21,22)(H,23,25)
• InChIKey: JWMDWEDXVFQUEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyridine-4-carboxamide
• IUPAC Traditional name: 2-(methylamino)-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyridine-4-carboxamide
• Synonyms: 2-(methylamino)-N-[2-(3-phenylpiperidin-1-yl)ethyl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.321916
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5074318
• LogD (pH = 7.4): 1.3365959
• Log P: 2.2649128
• Molar Refractivity: 103.1112 cm^3
• Polarizability: 38.453102 Å^3
• Polar Surface Area: 57.26 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: 2.65
• LOG S: -3.93
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6