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

• ChemBase ID: 563151
• Molecular Formular: C16H30N2O2
• Molecular Mass: 282.4216
• Monoisotopic Mass: 282.23072821
• SMILES: N1([C@H]2[C@@H](CN(CC2)CC2CCCC2)O)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)CC1CCCC1
• InChI: InChI=1S/C16H30N2O2/c19-14-5-9-18(10-6-14)15-7-8-17(12-16(15)20)11-13-3-1-2-4-13/h13-16,19-20H,1-12H2/t15-,16-/m1/s1
• InChIKey: AKODJGBLUQQEFM-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.178762
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.716467
• LogD (pH = 7.4): -2.2128208
• Log P: 0.5144551
• Molar Refractivity: 81.4046 cm^3
• Polarizability: 32.30318 Å^3
• Polar Surface Area: 46.94 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: 0.77
• LOG S: -1.02
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 3