{1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol

• ChemBase ID: 503528
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: O1c2c(CC1(C)C)cc(CN1CCC(C(c3ncccc3)O)CC1)cc2
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C22H28N2O2/c1-22(2)14-18-13-16(6-7-20(18)26-22)15-24-11-8-17(9-12-24)21(25)19-5-3-4-10-23-19/h3-7,10,13,17,21,25H,8-9,11-12,14-15H2,1-2H3
• InChIKey: RTKQLTPNESRPNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol
• IUPAC Traditional name: {1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol
• Synonyms: {1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.552055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3201743
• LogD (pH = 7.4): 2.1209967
• Log P: 3.0729008
• Molar Refractivity: 103.6516 cm^3
• Polarizability: 40.567776 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.71
• LOG S: -1.78
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4