N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]furan-2-carboxamide

• ChemBase ID: 345741
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: C(=O)(c1occc1)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1ccco1
• InChI: InChI=1S/C16H25N3O2/c1-18-9-6-14(7-10-18)19-8-2-4-13(12-19)17-16(20)15-5-3-11-21-15/h3,5,11,13-14H,2,4,6-10,12H2,1H3,(H,17,20)
• InChIKey: MOPMUDJVYWNDED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]furan-2-carboxamide
• IUPAC Traditional name: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]furan-2-carboxamide
• Synonyms: N-(1'-methyl-1,4'-bipiperidin-3-yl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.122999
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.8914092
• LogD (pH = 7.4): -1.2865694
• Log P: 0.618824
• Molar Refractivity: 83.1054 cm^3
• Polarizability: 31.887869 Å^3
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.98
• LOG S: -1.48
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 3