N-(furan-2-ylmethyl)-4-(3-propoxypiperidin-1-yl)pyridine-2-carboxamide

• ChemBase ID: 321614
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: N1(c2cc(C(=O)NCc3occc3)ncc2)CC(OCCC)CCC1
• Canonical SMILES: CCCOC1CCCN(C1)c1ccnc(c1)C(=O)NCc1ccco1
• InChI: InChI=1S/C19H25N3O3/c1-2-10-24-17-5-3-9-22(14-17)15-7-8-20-18(12-15)19(23)21-13-16-6-4-11-25-16/h4,6-8,11-12,17H,2-3,5,9-10,13-14H2,1H3,(H,21,23)
• InChIKey: FUOBVMWNVTZPKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-4-(3-propoxypiperidin-1-yl)pyridine-2-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-4-(3-propoxypiperidin-1-yl)pyridine-2-carboxamide
• Synonyms: N-(2-furylmethyl)-4-(3-propoxy-1-piperidinyl)-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.343034
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.345799
• LogD (pH = 7.4): 2.4055982
• Log P: 2.406423
• Molar Refractivity: 96.4636 cm^3
• Polarizability: 36.412212 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.43
• LOG S: -2.07
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7