N-cyclopropyl-4-methoxy-3-{[1-(pyrimidin-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 385577
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c1(N2CCC(Oc3cc(C(=O)NC4CC4)ccc3OC)CC2)ncccn1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)c1ncccn1)C(=O)NC1CC1
• InChI: InChI=1S/C20H24N4O3/c1-26-17-6-3-14(19(25)23-15-4-5-15)13-18(17)27-16-7-11-24(12-8-16)20-21-9-2-10-22-20/h2-3,6,9-10,13,15-16H,4-5,7-8,11-12H2,1H3,(H,23,25)
• InChIKey: MOHSLGUKADFMMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-methoxy-3-{[1-(pyrimidin-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-cyclopropyl-4-methoxy-3-{[1-(pyrimidin-2-yl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-cyclopropyl-4-methoxy-3-[(1-pyrimidin-2-ylpiperidin-4-yl)oxy]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.807402
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8687428
• LogD (pH = 7.4): 1.8709579
• Log P: 1.8709862
• Molar Refractivity: 102.7306 cm^3
• Polarizability: 38.595913 Å^3
• Polar Surface Area: 76.58 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: 2.06
• LOG S: -3.65
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 6