N-[(3R,4R)-3-hydroxy-1-(4-phenylbutanoyl)piperidin-4-yl]pyridine-4-carboxamide

• ChemBase ID: 556763
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(C(=O)CCCc2ccccc2)C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C21H25N3O3/c25-19-15-24(20(26)8-4-7-16-5-2-1-3-6-16)14-11-18(19)23-21(27)17-9-12-22-13-10-17/h1-3,5-6,9-10,12-13,18-19,25H,4,7-8,11,14-15H2,(H,23,27)/t18-,19-/m1/s1
• InChIKey: QGALHLOFALJKRY-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-(4-phenylbutanoyl)piperidin-4-yl]pyridine-4-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-(4-phenylbutanoyl)piperidin-4-yl]pyridine-4-carboxamide
• Synonyms: N-[(3R*,4R*)-3-hydroxy-1-(4-phenylbutanoyl)piperidin-4-yl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.914693
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.113688
• LogD (pH = 7.4): 1.1167336
• Log P: 1.1167727
• Molar Refractivity: 102.6195 cm^3
• Polarizability: 39.53488 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.13
• LOG S: -2.84
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 6