N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide

• ChemBase ID: 390419
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: n1oc(c(c1C)CCCNC(=O)c1cnc(N2CCC(CC2)O)cc1)C
• Canonical SMILES: OC1CCN(CC1)c1ccc(cn1)C(=O)NCCCc1c(C)noc1C
• InChI: InChI=1S/C19H26N4O3/c1-13-17(14(2)26-22-13)4-3-9-20-19(25)15-5-6-18(21-12-15)23-10-7-16(24)8-11-23/h5-6,12,16,24H,3-4,7-11H2,1-2H3,(H,20,25)
• InChIKey: GIYFQXJWZGIIQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide
• Synonyms: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-6-(4-hydroxy-1-piperidinyl)nicotinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -5.42
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 0.59

JChem

• Molar Refractivity: 101.4944 cm^3
• Polarizability: 37.165176 Å^3
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.510521
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9142289
• LogD (pH = 7.4): 1.0023733
• Log P: 1.0036306