3-[(3R,4S)-4-(dimethylamino)-1-(2-methyl-1-benzofuran-7-carbonyl)piperidin-3-yl]propan-1-ol

• ChemBase ID: 665740
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: c1(C(=O)N2C[C@H]([C@H](CC2)N(C)C)CCCO)c2oc(cc2ccc1)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1cccc2c1oc(c2)C
• InChI: InChI=1S/C20H28N2O3/c1-14-12-15-6-4-8-17(19(15)25-14)20(24)22-10-9-18(21(2)3)16(13-22)7-5-11-23/h4,6,8,12,16,18,23H,5,7,9-11,13H2,1-3H3/t16-,18+/m1/s1
• InChIKey: CTUWWZRMVQTDJX-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-4-(dimethylamino)-1-(2-methyl-1-benzofuran-7-carbonyl)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-4-(dimethylamino)-1-(2-methyl-1-benzofuran-7-carbonyl)piperidin-3-yl]propan-1-ol
• Synonyms: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(2-methyl-1-benzofuran-7-yl)carbonyl]piperidin-3-yl}propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.78565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8649921
• LogD (pH = 7.4): -0.90285075
• Log P: 1.5885113
• Molar Refractivity: 99.9188 cm^3
• Polarizability: 39.139782 Å^3
• Polar Surface Area: 56.92 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: 1.23
• LOG S: -2.76
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 5