N-cyclopropyl-2-{[1-(1-hydroxypropan-2-yl)piperidin-4-yl]oxy}-4-methoxybenzamide

• ChemBase ID: 462930
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(CC1)C(CO)C
• Canonical SMILES: OCC(N1CCC(CC1)Oc1cc(OC)ccc1C(=O)NC1CC1)C
• InChI: InChI=1S/C19H28N2O4/c1-13(12-22)21-9-7-15(8-10-21)25-18-11-16(24-2)5-6-17(18)19(23)20-14-3-4-14/h5-6,11,13-15,22H,3-4,7-10,12H2,1-2H3,(H,20,23)
• InChIKey: PZLABVXDELVLJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-{[1-(1-hydroxypropan-2-yl)piperidin-4-yl]oxy}-4-methoxybenzamide
• IUPAC Traditional name: N-cyclopropyl-2-{[1-(1-hydroxypropan-2-yl)piperidin-4-yl]oxy}-4-methoxybenzamide
• Synonyms: N-cyclopropyl-2-{[1-(2-hydroxy-1-methylethyl)-4-piperidinyl]oxy}-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.269908
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9685702
• LogD (pH = 7.4): -0.22767346
• Log P: 0.95106333
• Molar Refractivity: 96.3329 cm^3
• Polarizability: 37.314823 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.03
• LOG S: -2.8
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 6