1-(2-methoxypyridine-4-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase ID: 581382
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)c1cc(ncc1)OC
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C18H21N3O3/c1-13-3-4-15(20-12-13)18(23)6-9-21(10-7-18)17(22)14-5-8-19-16(11-14)24-2/h3-5,8,11-12,23H,6-7,9-10H2,1-2H3
• InChIKey: MNDUJAIVQZEMLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxypyridine-4-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(2-methoxypyridine-4-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• Synonyms: 1-(2-methoxyisonicotinoyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.397561
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0196375
• LogD (pH = 7.4): 1.1365191
• Log P: 1.1382527
• Molar Refractivity: 90.2884 cm^3
• Polarizability: 34.355705 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.73
• LOG S: -2.21
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 3