6-(3-hydroxypiperidin-1-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide

• ChemBase ID: 590191
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(N2CC(O)CCC2)cc1)C(C)C
• Canonical SMILES: OC1CCCN(C1)c1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C20H29N5O2/c1-15(2)19-21-9-12-24(19)11-4-8-22-20(27)16-6-7-18(23-13-16)25-10-3-5-17(26)14-25/h6-7,9,12-13,15,17,26H,3-5,8,10-11,14H2,1-2H3,(H,22,27)
• InChIKey: CEPCJXHCWSSSIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-hydroxypiperidin-1-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide
• IUPAC Traditional name: 6-(3-hydroxypiperidin-1-yl)-N-[3-(2-isopropylimidazol-1-yl)propyl]pyridine-3-carboxamide
• Synonyms: 6-(3-hydroxy-1-piperidinyl)-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.420057
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5848229
• LogD (pH = 7.4): 1.481967
• Log P: 1.6413271
• Molar Refractivity: 106.5698 cm^3
• Polarizability: 39.891247 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.02
• LOG S: -5.81
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 6