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

• ChemBase ID: 719246
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(N2CC(OC)CCC2)cc1)C(C)C
• Canonical SMILES: COC1CCCN(C1)c1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C21H31N5O2/c1-16(2)20-22-10-13-25(20)12-5-9-23-21(27)17-7-8-19(24-14-17)26-11-4-6-18(15-26)28-3/h7-8,10,13-14,16,18H,4-6,9,11-12,15H2,1-3H3,(H,23,27)
• InChIKey: KAFIXSLIHWTRKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.610479
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2279656
• LogD (pH = 7.4): 2.1250937
• Log P: 2.2844536
• Molar Refractivity: 111.321 cm^3
• Polarizability: 41.801147 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.6
• LOG S: -3.38
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8