2-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidine-1-carbonyl]-5-methylphenol

• ChemBase ID: 502587
• Molecular Formular: C18H28N2O3
• Molecular Mass: 320.42652
• Monoisotopic Mass: 320.20999277
• SMILES: C(=O)(c1c(cc(cc1)C)O)N1C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1ccc(cc1O)C
• InChI: InChI=1S/C18H28N2O3/c1-13-6-7-15(17(22)11-13)18(23)20-9-8-16(19(2)3)14(12-20)5-4-10-21/h6-7,11,14,16,21-22H,4-5,8-10,12H2,1-3H3/t14-,16+/m1/s1
• InChIKey: UZSXLTABUZAQQX-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidine-1-carbonyl]-5-methylphenol
• IUPAC Traditional name: 2-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidine-1-carbonyl]-5-methylphenol
• Synonyms: 2-{[(3R*,4S*)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]carbonyl}-5-methylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.268602
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.281618
• LogD (pH = 7.4): -0.0055854376
• Log P: 0.79486793
• Molar Refractivity: 92.9501 cm^3
• Polarizability: 35.36414 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.78
• LOG S: -1.62
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5