[(3S,5R)-1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase ID: 331550
• Molecular Formular: C22H34N2O2
• Molecular Mass: 358.51756
• Monoisotopic Mass: 358.26202834
• SMILES: N1(C[C@@H](CN2CCCC2)C[C@@H](C1)CO)Cc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCC2)CN(C1)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C22H34N2O2/c1-22(2)11-20-10-17(5-6-21(20)26-22)12-24-14-18(9-19(15-24)16-25)13-23-7-3-4-8-23/h5-6,10,18-19,25H,3-4,7-9,11-16H2,1-2H3/t18-,19+/m1/s1
• InChIKey: DAZMDSYEGWNWQB-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,5R)-1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [(3S,5R)-1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• Synonyms: [(3S*,5R*)-1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430897
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9336648
• LogD (pH = 7.4): -0.613991
• Log P: 2.3986235
• Molar Refractivity: 107.4433 cm^3
• Polarizability: 41.883305 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.76
• LOG S: -4.17
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5