2-[(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)methyl]-5-methoxypyridin-4-ol

• ChemBase ID: 714965
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: N1(C(c2ccc(CN(C)C)cc2)CCCC1)Cc1ncc(c(c1)O)OC
• Canonical SMILES: COc1cnc(cc1O)CN1CCCCC1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C21H29N3O2/c1-23(2)14-16-7-9-17(10-8-16)19-6-4-5-11-24(19)15-18-12-20(25)21(26-3)13-22-18/h7-10,12-13,19H,4-6,11,14-15H2,1-3H3,(H,22,25)
• InChIKey: BJHZUQGFMMPROB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)methyl]-5-methoxypyridin-4-ol
• IUPAC Traditional name: 2-[(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)methyl]-5-methoxypyridin-4-ol
• Synonyms: 2-[(2-{4-[(dimethylamino)methyl]phenyl}-1-piperidinyl)methyl]-5-methoxy-4-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.4605055
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4757099
• LogD (pH = 7.4): 1.2674453
• Log P: 2.6981583
• Molar Refractivity: 105.3332 cm^3
• Polarizability: 41.044956 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.57
• LOG S: -1.27
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 6