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

• ChemBase ID: 624288
• Molecular Formular: C22H36N2O4
• Molecular Mass: 392.53224
• Monoisotopic Mass: 392.26750764
• SMILES: N1(Cc2c(OCC(CN3CCC(CC3)O)O)ccc(c2)OC)C(CCC1)(C)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC1(C)C)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C22H36N2O4/c1-22(2)9-4-10-24(22)14-17-13-20(27-3)5-6-21(17)28-16-19(26)15-23-11-7-18(25)8-12-23/h5-6,13,18-19,25-26H,4,7-12,14-16H2,1-3H3
• InChIKey: FWOQTRAAWDIXRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{2-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-methoxyphenoxy}-2-hydroxypropyl)piperidin-4-ol
• IUPAC Traditional name: 1-(3-{2-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-methoxyphenoxy}-2-hydroxypropyl)piperidin-4-ol
• Synonyms: 1-(3-{2-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-methoxyphenoxy}-2-hydroxypropyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.045882
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.334744
• LogD (pH = 7.4): -0.8703007
• Log P: 1.4086183
• Molar Refractivity: 111.831 cm^3
• Polarizability: 43.975002 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: 2.22
• LOG S: -2.95
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 8