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

• ChemBase ID: 770681
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: C(=O)(N[C@H]1[C@@H](CN(CC1)CCCOCc1ccccc1)O)c1ncccc1
• Canonical SMILES: O[C@@H]1CN(CCCOCc2ccccc2)CC[C@H]1NC(=O)c1ccccn1
• InChI: InChI=1S/C21H27N3O3/c25-20-15-24(12-6-14-27-16-17-7-2-1-3-8-17)13-10-18(20)23-21(26)19-9-4-5-11-22-19/h1-5,7-9,11,18,20,25H,6,10,12-16H2,(H,23,26)/t18-,20-/m1/s1
• InChIKey: NIKIIEUYTDODBT-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078201
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5498295
• LogD (pH = 7.4): 0.20818566
• Log P: 1.2897089
• Molar Refractivity: 104.5739 cm^3
• Polarizability: 40.542027 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.19
• LOG S: -2.91
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 8