2-amino-N-{2-[1-(2-methylpropyl)piperidin-3-yl]ethyl}pyridine-4-carboxamide

• ChemBase ID: 789998
• Molecular Formular: C17H28N4O
• Molecular Mass: 304.43042
• Monoisotopic Mass: 304.22631154
• SMILES: N1(CC(CCNC(=O)c2cc(ncc2)N)CCC1)CC(C)C
• Canonical SMILES: CC(CN1CCCC(C1)CCNC(=O)c1ccnc(c1)N)C
• InChI: InChI=1S/C17H28N4O/c1-13(2)11-21-9-3-4-14(12-21)5-7-20-17(22)15-6-8-19-16(18)10-15/h6,8,10,13-14H,3-5,7,9,11-12H2,1-2H3,(H2,18,19)(H,20,22)
• InChIKey: VIHBRUXQXSWGQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-{2-[1-(2-methylpropyl)piperidin-3-yl]ethyl}pyridine-4-carboxamide
• IUPAC Traditional name: 2-amino-N-{2-[1-(2-methylpropyl)piperidin-3-yl]ethyl}pyridine-4-carboxamide
• Synonyms: 2-amino-N-[2-(1-isobutylpiperidin-3-yl)ethyl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3566675
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8392426
• LogD (pH = 7.4): -1.0083632
• Log P: 1.7717
• Molar Refractivity: 91.5044 cm^3
• Polarizability: 34.457005 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: 2.44
• LOG S: -3.5
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 6