(3R,4R)-1-{[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]methyl}-4-(morpholin-4-yl)piperidin-3-ol

• ChemBase ID: 316726
• Molecular Formular: C20H32N2O4
• Molecular Mass: 364.47908
• Monoisotopic Mass: 364.23620751
• SMILES: [C@@H]1([C@@H](CN(CC1)Cc1cc(c(OC(C)C)cc1)CO)O)N1CCOCC1
• Canonical SMILES: OCc1cc(ccc1OC(C)C)CN1CC[C@H]([C@@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C20H32N2O4/c1-15(2)26-20-4-3-16(11-17(20)14-23)12-21-6-5-18(19(24)13-21)22-7-9-25-10-8-22/h3-4,11,15,18-19,23-24H,5-10,12-14H2,1-2H3/t18-,19-/m1/s1
• InChIKey: QIHWVXYFMWICRZ-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-{[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]methyl}-4-(morpholin-4-yl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-{[3-(hydroxymethyl)-4-isopropoxyphenyl]methyl}-4-(morpholin-4-yl)piperidin-3-ol
• Synonyms: (3R*,4R*)-1-[3-(hydroxymethyl)-4-isopropoxybenzyl]-4-(4-morpholinyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.090856
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2482116
• LogD (pH = 7.4): -0.06408312
• Log P: 0.88101554
• Molar Refractivity: 102.6699 cm^3
• Polarizability: 40.304523 Å^3
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.27
• LOG S: -1.09
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 5