1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethan-1-one

• ChemBase ID: 567497
• Molecular Formular: C18H28N2O3
• Molecular Mass: 320.42652
• Monoisotopic Mass: 320.20999277
• SMILES: N1(C(=O)Cc2cc(O)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)Cc1cccc(c1)O
• InChI: InChI=1S/C18H28N2O3/c1-19(2)17-8-9-20(13-15(17)6-4-10-21)18(23)12-14-5-3-7-16(22)11-14/h3,5,7,11,15,17,21-22H,4,6,8-10,12-13H2,1-2H3/t15-,17+/m1/s1
• InChIKey: HKUGNRSZTBYODG-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone
• Synonyms: 3-{2-[(3R*,4S*)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-2-oxoethyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.3179035
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5419164
• LogD (pH = 7.4): -1.5457866
• Log P: 0.025531236
• Molar Refractivity: 91.9603 cm^3
• Polarizability: 35.65368 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.59
• LOG S: -1.46
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 6