(3R,4R)-1-[1-(3,5-dimethylphenyl)piperidin-4-yl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase ID: 699914
• Molecular Formular: C23H37N3O2
• Molecular Mass: 387.55878
• Monoisotopic Mass: 387.28857744
• SMILES: N1(C[C@H]([C@H](N2CCC(CC2)O)CC1)O)C1CCN(c2cc(cc(c2)C)C)CC1
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C1CCN(CC1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C23H37N3O2/c1-17-13-18(2)15-20(14-17)24-8-3-19(4-9-24)26-12-7-22(23(28)16-26)25-10-5-21(27)6-11-25/h13-15,19,21-23,27-28H,3-12,16H2,1-2H3/t22-,23-/m1/s1
• InChIKey: FYULLVHMLWVHCB-DHIUTWEWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[1-(3,5-dimethylphenyl)piperidin-4-yl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-[1-(3,5-dimethylphenyl)piperidin-4-yl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• Synonyms: (3'R*,4'R*)-1''-(3,5-dimethylphenyl)-1,4':1',4''-terpiperidine-3',4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.178034
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.220127
• LogD (pH = 7.4): -0.5445135
• Log P: 1.7895097
• Molar Refractivity: 116.2926 cm^3
• Polarizability: 44.731133 Å^3
• Polar Surface Area: 50.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.03
• LOG S: -3.5
• Polar Surface Area: 50.18 Å^2
• Rotatable Bonds: 3