N-cyclopropyl-2-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)oxy]-4-methoxybenzamide

• ChemBase ID: 387024
• Molecular Formular: C22H28N2O5
• Molecular Mass: 400.46812
• Monoisotopic Mass: 400.19982201
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(Cc2oc(cc2)CO)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1ccc(o1)CO)C(=O)NC1CC1
• InChI: InChI=1S/C22H28N2O5/c1-27-17-6-7-20(22(26)23-15-2-3-15)21(12-17)29-16-8-10-24(11-9-16)13-18-4-5-19(14-25)28-18/h4-7,12,15-16,25H,2-3,8-11,13-14H2,1H3,(H,23,26)
• InChIKey: MQIXMZBMFNWMFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)oxy]-4-methoxybenzamide
• IUPAC Traditional name: N-cyclopropyl-2-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)oxy]-4-methoxybenzamide
• Synonyms: N-cyclopropyl-2-[(1-{[5-(hydroxymethyl)-2-furyl]methyl}-4-piperidinyl)oxy]-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6306305
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.991993
• LogD (pH = 7.4): 0.7049721
• Log P: 1.1619614
• Molar Refractivity: 109.3187 cm^3
• Polarizability: 41.939125 Å^3
• Polar Surface Area: 84.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.36
• LOG S: -3.86
• Polar Surface Area: 84.17 Å^2
• Rotatable Bonds: 7