N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(4-methoxypiperidin-1-yl)pyridine-3-carboxamide

• ChemBase ID: 493986
• Molecular Formular: C22H27N3O4
• Molecular Mass: 397.46748
• Monoisotopic Mass: 397.20015636
• SMILES: N1(c2ncc(C(=O)NCCC3Oc4c(OC3)cccc4)cc2)CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)c1ccc(cn1)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C22H27N3O4/c1-27-17-9-12-25(13-10-17)21-7-6-16(14-24-21)22(26)23-11-8-18-15-28-19-4-2-3-5-20(19)29-18/h2-7,14,17-18H,8-13,15H2,1H3,(H,23,26)
• InChIKey: DXWWBDZAXOLZRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(4-methoxypiperidin-1-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(4-methoxypiperidin-1-yl)pyridine-3-carboxamide
• Synonyms: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(4-methoxy-1-piperidinyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.614558
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8388143
• LogD (pH = 7.4): 1.926901
• Log P: 1.9281574
• Molar Refractivity: 110.6758 cm^3
• Polarizability: 42.01852 Å^3
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.76
• LOG S: -5.9
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 5