N-[(3R,4R)-3-hydroxy-1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl]pyridine-2-carboxamide

• ChemBase ID: 653440
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: C(=O)(N[C@H]1[C@@H](CN(CC1)C/C=C/c1ccccc1)O)c1ncccc1
• Canonical SMILES: O[C@@H]1CN(C/C=C/c2ccccc2)CC[C@H]1NC(=O)c1ccccn1
• InChI: InChI=1S/C20H23N3O2/c24-19-15-23(13-6-9-16-7-2-1-3-8-16)14-11-17(19)22-20(25)18-10-4-5-12-21-18/h1-10,12,17,19,24H,11,13-15H2,(H,22,25)/b9-6+/t17-,19-/m1/s1
• InChIKey: TWIGHHKJAVCODR-VYYLWUJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl]pyridine-2-carboxamide
• Synonyms: N-{(3R*,4R*)-3-hydroxy-1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.077743
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.22133595
• LogD (pH = 7.4): 1.4605035
• Log P: 1.8866403
• Molar Refractivity: 98.9836 cm^3
• Polarizability: 37.84621 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.08
• LOG S: -2.58
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5