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

• ChemBase ID: 343747
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: N1(C(=O)c2cc(c3ccccc3)ccc2)C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1cccc(c1)c1ccccc1
• InChI: InChI=1S/C23H30N2O2/c1-24(2)22-13-14-25(17-21(22)12-7-15-26)23(27)20-11-6-10-19(16-20)18-8-4-3-5-9-18/h3-6,8-11,16,21-22,26H,7,12-15,17H2,1-2H3/t21-,22+/m1/s1
• InChIKey: IILFPLSNSCEQMJ-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-4-(dimethylamino)-1-(3-phenylbenzoyl)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-4-(dimethylamino)-1-(3-phenylbenzoyl)piperidin-3-yl]propan-1-ol
• Synonyms: 3-[(3R*,4S*)-1-(biphenyl-3-ylcarbonyl)-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): -0.5764516
• LogD (pH = 7.4): 0.38568988
• Log P: 2.877052
• Molar Refractivity: 111.0642 cm^3
• Polarizability: 43.988804 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.08
• LOG S: -3.65
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6