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

• ChemBase ID: 848136
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: N1(C(=O)c2cc(ncc2)N)CC(CO)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CO)CCCN(C1)C(=O)c1ccnc(c1)N
• InChI: InChI=1S/C16H25N3O3/c1-22-9-3-6-16(12-20)5-2-8-19(11-16)15(21)13-4-7-18-14(17)10-13/h4,7,10,20H,2-3,5-6,8-9,11-12H2,1H3,(H2,17,18)
• InChIKey: DDAZKCLTSOTUDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070326
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.10587057
• LogD (pH = 7.4): 0.22547294
• Log P: 0.22725126
• Molar Refractivity: 86.4551 cm^3
• Polarizability: 32.42651 Å^3
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.6
• LOG S: -2.24
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 6