6-(4-hydroxypiperidin-1-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide

• ChemBase ID: 321946
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(N2CCC(CC2)O)cc1)C(C)C
• Canonical SMILES: OC1CCN(CC1)c1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C20H29N5O2/c1-15(2)19-21-9-13-25(19)10-3-8-22-20(27)16-4-5-18(23-14-16)24-11-6-17(26)7-12-24/h4-5,9,13-15,17,26H,3,6-8,10-12H2,1-2H3,(H,22,27)
• InChIKey: CPRLWXUSOMKRPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-hydroxypiperidin-1-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide
• IUPAC Traditional name: 6-(4-hydroxypiperidin-1-yl)-N-[3-(2-isopropylimidazol-1-yl)propyl]pyridine-3-carboxamide
• Synonyms: 6-(4-hydroxy-1-piperidinyl)-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.510008
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.12310469
• LogD (pH = 7.4): 1.0244968
• Log P: 1.1839242
• Molar Refractivity: 106.7906 cm^3
• Polarizability: 39.891323 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: 1.38
• LOG S: -5.81
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 6