6-[4-(hydroxymethyl)piperidin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase ID: 618952
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: N1(c2ncc(C(=O)NCCCc3ncccc3)cc2)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C20H26N4O2/c25-15-16-8-12-24(13-9-16)19-7-6-17(14-23-19)20(26)22-11-3-5-18-4-1-2-10-21-18/h1-2,4,6-7,10,14,16,25H,3,5,8-9,11-13,15H2,(H,22,26)
• InChIKey: QMKQTGJERWRSNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(hydroxymethyl)piperidin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-[4-(hydroxymethyl)piperidin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• Synonyms: 6-[4-(hydroxymethyl)-1-piperidinyl]-N-[3-(2-pyridinyl)propyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.558821
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2879698
• LogD (pH = 7.4): 1.4231043
• Log P: 1.424998
• Molar Refractivity: 102.5485 cm^3
• Polarizability: 38.563267 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.53
• LOG S: -5.51
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 7