(2R)-2-amino-3-(furan-2-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 542872
• Molecular Formular: C17H27N3O3
• Molecular Mass: 321.41458
• Monoisotopic Mass: 321.20524174
• SMILES: C(=O)(N1CCC(N2CCC(CC2)O)CC1)[C@@H](Cc1occc1)N
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)[C@@H](Cc1ccco1)N
• InChI: InChI=1S/C17H27N3O3/c18-16(12-15-2-1-11-23-15)17(22)20-7-3-13(4-8-20)19-9-5-14(21)6-10-19/h1-2,11,13-14,16,21H,3-10,12,18H2/t16-/m1/s1
• InChIKey: BEYHGQFMJQVQOW-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(furan-2-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: (2R)-2-amino-3-(furan-2-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one
• Synonyms: 1'-[3-(2-furyl)-D-alanyl]-1,4'-bipiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179258
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.5144806
• LogD (pH = 7.4): -3.2800364
• Log P: -1.1055645
• Molar Refractivity: 88.4086 cm^3
• Polarizability: 34.567524 Å^3
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.14
• LOG S: -2.97
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 4