2-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]acetic acid

• ChemBase ID: 498814
• Molecular Formular: C12H22N2O3
• Molecular Mass: 242.31468
• Monoisotopic Mass: 242.16304257
• SMILES: N1(C2CCN(CC(=O)O)CC2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)CC(=O)O
• InChI: InChI=1S/C12H22N2O3/c15-11-2-1-5-14(8-11)10-3-6-13(7-4-10)9-12(16)17/h10-11,15H,1-9H2,(H,16,17)
• InChIKey: NESFBKVFGJGRQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]acetic acid
• IUPAC Traditional name: [4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]acetic acid
• Synonyms: (3-hydroxy-1,4'-bipiperidin-1'-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6444346
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.2458906
• LogD (pH = 7.4): -3.6126826
• Log P: -3.3017614
• Molar Refractivity: 65.0273 cm^3
• Polarizability: 25.583368 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.11
• LOG S: -3.13
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 3