N-[(3R,4R)-3-hydroxypiperidin-4-yl]-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxamide

• ChemBase ID: 493792
• Molecular Formular: C17H27N3O3
• Molecular Mass: 321.41458
• Monoisotopic Mass: 321.20524174
• SMILES: c1(C(=O)N[C@H]2[C@H](O)CNCC2)oc(cc1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1ccc(o1)C(=O)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C17H27N3O3/c1-12-5-8-20(9-6-12)11-13-2-3-16(23-13)17(22)19-14-4-7-18-10-15(14)21/h2-3,12,14-15,18,21H,4-11H2,1H3,(H,19,22)/t14-,15-/m1/s1
• InChIKey: RCYKMBYBVOYCHY-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxamide
• Synonyms: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-5-[(4-methylpiperidin-1-yl)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.790661
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.524978
• LogD (pH = 7.4): -2.596384
• Log P: 0.060055446
• Molar Refractivity: 88.7883 cm^3
• Polarizability: 34.35925 Å^3
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.25
• LOG S: -3.07
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 4