[1-(2-aminopyridine-4-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidin-3-yl]methanol

• ChemBase ID: 724797
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: N1(C(=O)c2cc(ncc2)N)CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccnc(c1)N)CC=C(C)C
• InChI: InChI=1S/C17H25N3O2/c1-13(2)4-7-17(12-21)6-3-9-20(11-17)16(22)14-5-8-19-15(18)10-14/h4-5,8,10,21H,3,6-7,9,11-12H2,1-2H3,(H2,18,19)
• InChIKey: CXOSMBSAVPPEHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-aminopyridine-4-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(2-aminopyridine-4-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidin-3-yl]methanol
• Synonyms: [1-(2-aminoisonicotinoyl)-3-(3-methyl-2-buten-1-yl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060649
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2254355
• LogD (pH = 7.4): 1.3450334
• Log P: 1.3468117
• Molar Refractivity: 89.7748 cm^3
• Polarizability: 33.31049 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.46
• LOG S: -2.66
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 4