(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-(3-phenylpropyl)piperidin-3-ol

• ChemBase ID: 365953
• Molecular Formular: C19H30N2O2
• Molecular Mass: 318.4537
• Monoisotopic Mass: 318.23072821
• SMILES: N1([C@H]2[C@@H](CN(CC2)CCCc2ccccc2)O)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)CCCc1ccccc1
• InChI: InChI=1S/C19H30N2O2/c22-17-8-13-21(14-9-17)18-10-12-20(15-19(18)23)11-4-7-16-5-2-1-3-6-16/h1-3,5-6,17-19,22-23H,4,7-15H2/t18-,19-/m1/s1
• InChIKey: HKQMSKIJSUEXDP-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.178521
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.6254296
• LogD (pH = 7.4): -0.9908478
• Log P: 1.3024435
• Molar Refractivity: 94.2292 cm^3
• Polarizability: 37.033657 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 1.16
• LOG S: -1.78