2-[(3R,4R)-3-hydroxy-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl]pyridine-4-carboxamide

• ChemBase ID: 793154
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: N1(c2cc(C(=O)N)ccn2)C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)c1nccc(c1)C(=O)N)CCc1ccccn1
• InChI: InChI=1S/C19H25N5O2/c1-23(10-6-15-4-2-3-8-21-15)16-7-11-24(13-17(16)25)18-12-14(19(20)26)5-9-22-18/h2-5,8-9,12,16-17,25H,6-7,10-11,13H2,1H3,(H2,20,26)/t16-,17-/m1/s1
• InChIKey: OBHIGKMUAQOPDK-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4R)-3-hydroxy-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl]pyridine-4-carboxamide
• IUPAC Traditional name: 2-[(3R,4R)-3-hydroxy-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl]pyridine-4-carboxamide
• Synonyms: 2-((3R*,4R*)-3-hydroxy-4-{methyl[2-(2-pyridinyl)ethyl]amino}-1-piperidinyl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6943865
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7319095
• LogD (pH = 7.4): -1.0136917
• Log P: 0.47051182
• Molar Refractivity: 100.9027 cm^3
• Polarizability: 38.177647 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.42
• LOG S: -1.44
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 6