1-[3-(4-{[(adamantan-1-yl)amino]methyl}-2-methoxyphenoxy)-2-hydroxypropyl]piperidin-4-ol

• ChemBase ID: 348568
• Molecular Formular: C26H40N2O4
• Molecular Mass: 444.6068
• Monoisotopic Mass: 444.29880777
• SMILES: C12(NCc3cc(c(OCC(CN4CCC(CC4)O)O)cc3)OC)CC3CC(C1)CC(C2)C3
• Canonical SMILES: COc1cc(CNC23CC4CC(C3)CC(C2)C4)ccc1OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C26H40N2O4/c1-31-25-11-18(15-27-26-12-19-8-20(13-26)10-21(9-19)14-26)2-3-24(25)32-17-23(30)16-28-6-4-22(29)5-7-28/h2-3,11,19-23,27,29-30H,4-10,12-17H2,1H3
• InChIKey: QWEXUSHHOWMULO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-{[(adamantan-1-yl)amino]methyl}-2-methoxyphenoxy)-2-hydroxypropyl]piperidin-4-ol
• IUPAC Traditional name: 1-(3-{4-[(adamantan-1-ylamino)methyl]-2-methoxyphenoxy}-2-hydroxypropyl)piperidin-4-ol
• Synonyms: 1-(3-{4-[(1-adamantylamino)methyl]-2-methoxyphenoxy}-2-hydroxypropyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.045773
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.8323383
• LogD (pH = 7.4): -1.4130063
• Log P: 2.0140276
• Molar Refractivity: 125.5551 cm^3
• Polarizability: 49.886414 Å^3
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.22
• LOG S: -3.02
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 8