N-[(3R,4R)-1-(3-chloropyridin-2-yl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

• ChemBase ID: 480703
• Molecular Formular: C16H17ClN4O2
• Molecular Mass: 332.78478
• Monoisotopic Mass: 332.10400348
• SMILES: N1(c2ncccc2Cl)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)c1ncccc1Cl
• InChI: InChI=1S/C16H17ClN4O2/c17-11-4-3-8-19-15(11)21-9-6-12(14(22)10-21)20-16(23)13-5-1-2-7-18-13/h1-5,7-8,12,14,22H,6,9-10H2,(H,20,23)/t12-,14-/m1/s1
• InChIKey: USXZWSSXDZTWLJ-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-(3-chloropyridin-2-yl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-(3-chloropyridin-2-yl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• Synonyms: N-[(3R*,4R*)-1-(3-chloropyridin-2-yl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0658865
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3623505
• LogD (pH = 7.4): 1.4233612
• Log P: 1.4242015
• Molar Refractivity: 87.5123 cm^3
• Polarizability: 33.142025 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.83
• LOG S: -2.34
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3