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

• ChemBase ID: 465378
• Molecular Formular: C22H33N3O3
• Molecular Mass: 387.51572
• Monoisotopic Mass: 387.25219193
• SMILES: N1(C(=O)c2ccc(N3CCCCC3)cc2)C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C(=O)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C22H33N3O3/c26-19-8-13-24(14-9-19)20-10-15-25(16-21(20)27)22(28)17-4-6-18(7-5-17)23-11-2-1-3-12-23/h4-7,19-21,26-27H,1-3,8-16H2/t20-,21-/m1/s1
• InChIKey: RMQHKDXEUKMORR-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[4-(piperidin-1-yl)benzoyl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[4-(piperidin-1-yl)benzoyl]piperidin-3-ol
• Synonyms: (3'R*,4'R*)-1'-[4-(1-piperidinyl)benzoyl]-1,4'-bipiperidine-3',4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.160676
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.12714
• LogD (pH = 7.4): -0.39777666
• Log P: 0.8842193
• Molar Refractivity: 111.7729 cm^3
• Polarizability: 42.504704 Å^3
• Polar Surface Area: 67.25 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: 1.04
• LOG S: -3.6
• Polar Surface Area: 67.25 Å^2
• Rotatable Bonds: 3