1-(2-hydroxy-3-{2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenoxy}propyl)piperidin-4-ol

• ChemBase ID: 654605
• Molecular Formular: C22H36N2O4
• Molecular Mass: 392.53224
• Monoisotopic Mass: 392.26750764
• SMILES: N1(CC(COc2c(cc(CN3CCC(CC3)C)cc2)OC)O)CCC(CC1)O
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCC(CC1)O)O)CN1CCC(CC1)C
• InChI: InChI=1S/C22H36N2O4/c1-17-5-9-23(10-6-17)14-18-3-4-21(22(13-18)27-2)28-16-20(26)15-24-11-7-19(25)8-12-24/h3-4,13,17,19-20,25-26H,5-12,14-16H2,1-2H3
• InChIKey: UMOUSDCAZMFPBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxy-3-{2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenoxy}propyl)piperidin-4-ol
• IUPAC Traditional name: 1-(2-hydroxy-3-{2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenoxy}propyl)piperidin-4-ol
• Synonyms: 1-(2-hydroxy-3-{2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenoxy}propyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.045731
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.117526
• LogD (pH = 7.4): -0.6072927
• Log P: 1.4430544
• Molar Refractivity: 111.9236 cm^3
• Polarizability: 43.97722 Å^3
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.1
• LOG S: -2.85
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 8