1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase ID: 690031
• Molecular Formular: C22H36N2O2
• Molecular Mass: 360.53344
• Monoisotopic Mass: 360.2776784
• SMILES: N1(CC(CN2CCCC2)(O)CCC1)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCCC(C1)(O)CN1CCCC1)(O)C
• InChI: InChI=1S/C22H36N2O2/c1-21(2,25)12-10-19-6-8-20(9-7-19)16-24-15-5-11-22(26,18-24)17-23-13-3-4-14-23/h6-9,25-26H,3-5,10-18H2,1-2H3
• InChIKey: IDWLJAQGBHUDQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC Traditional name: 1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• Synonyms: 1-[4-(3-hydroxy-3-methylbutyl)benzyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.021938
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5515075
• LogD (pH = 7.4): -0.12013725
• Log P: 2.7013476
• Molar Refractivity: 108.7828 cm^3
• Polarizability: 42.561928 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.8
• LOG S: -3.21
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 7