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

• ChemBase ID: 330113
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(N2CCC(CC2)CO)cc1)C(C)C
• Canonical SMILES: OCC1CCN(CC1)c1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C21H31N5O2/c1-16(2)20-22-9-13-26(20)10-3-8-23-21(28)18-4-5-19(24-14-18)25-11-6-17(15-27)7-12-25/h4-5,9,13-14,16-17,27H,3,6-8,10-12,15H2,1-2H3,(H,23,28)
• InChIKey: LHOAOOLUGBWMLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.558258
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5834033
• LogD (pH = 7.4): 1.4850929
• Log P: 1.6445249
• Molar Refractivity: 111.6086 cm^3
• Polarizability: 41.72953 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.4
• LOG S: -3.21
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 8