2-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]pyridine-4-carboxamide

• ChemBase ID: 741517
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: N1(c2cc(C(=O)N)ccn2)CC(Cc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1nccc(c1)C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C19H23N3O2/c20-18(24)16-7-9-21-17(11-16)22-10-4-8-19(13-22,14-23)12-15-5-2-1-3-6-15/h1-3,5-7,9,11,23H,4,8,10,12-14H2,(H2,20,24)
• InChIKey: UXOHLFKCUGCVKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]pyridine-4-carboxamide
• IUPAC Traditional name: 2-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]pyridine-4-carboxamide
• Synonyms: 2-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.829313
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.133116
• LogD (pH = 7.4): 2.1987472
• Log P: 2.1996562
• Molar Refractivity: 95.204 cm^3
• Polarizability: 35.700542 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.92
• LOG S: -3.21
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 5