6-{4-[1-(dimethylamino)ethyl]piperidin-1-yl}-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide

• ChemBase ID: 348085
• Molecular Formular: C22H33N5O2
• Molecular Mass: 399.52972
• Monoisotopic Mass: 399.26342532
• SMILES: n1oc(cc1CCC)CNC(=O)c1cnc(N2CCC(C(N(C)C)C)CC2)cc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CCC(CC1)C(N(C)C)C
• InChI: InChI=1S/C22H33N5O2/c1-5-6-19-13-20(29-25-19)15-24-22(28)18-7-8-21(23-14-18)27-11-9-17(10-12-27)16(2)26(3)4/h7-8,13-14,16-17H,5-6,9-12,15H2,1-4H3,(H,24,28)
• InChIKey: ZEHTXSYTOUYBOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[1-(dimethylamino)ethyl]piperidin-1-yl}-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-{4-[1-(dimethylamino)ethyl]piperidin-1-yl}-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• Synonyms: 6-{4-[1-(dimethylamino)ethyl]-1-piperidinyl}-N-[(3-propyl-5-isoxazolyl)methyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.273444
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8461051
• LogD (pH = 7.4): -0.061346997
• Log P: 2.7218673
• Molar Refractivity: 117.0577 cm^3
• Polarizability: 43.638138 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.91
• LOG S: -5.32
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 5