3-[(3R,4S)-1-(1-benzofuran-5-ylmethyl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol

• ChemBase ID: 748807
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: N1(C[C@H]([C@H](CC1)N(C)C)CCCO)Cc1cc2c(occ2)cc1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C19H28N2O2/c1-20(2)18-7-9-21(14-17(18)4-3-10-22)13-15-5-6-19-16(12-15)8-11-23-19/h5-6,8,11-12,17-18,22H,3-4,7,9-10,13-14H2,1-2H3/t17-,18+/m1/s1
• InChIKey: SGFKWHVJYULXOI-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-(1-benzofuran-5-ylmethyl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-1-(1-benzofuran-5-ylmethyl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• Synonyms: 3-[(3R*,4S*)-1-(1-benzofuran-5-ylmethyl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.78565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1972651
• LogD (pH = 7.4): -1.0609109
• Log P: 2.0323544
• Molar Refractivity: 94.44 cm^3
• Polarizability: 37.93777 Å^3
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.09
• LOG S: -2.29
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 6