N-(cyclopropylmethyl)-4-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 651862
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCC2CC2)cc1)c1cnccc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)c1cccnc1)NCC1CC1
• InChI: InChI=1S/C22H25N3O3/c26-21(24-14-16-3-4-16)17-5-7-19(8-6-17)28-20-9-12-25(13-10-20)22(27)18-2-1-11-23-15-18/h1-2,5-8,11,15-16,20H,3-4,9-10,12-14H2,(H,24,26)
• InChIKey: QOYSMIHHFYYZTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopropylmethyl)-4-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-(cyclopropylmethyl)-4-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-(cyclopropylmethyl)-4-{[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060518
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5557247
• LogD (pH = 7.4): 1.5606079
• Log P: 1.5606706
• Molar Refractivity: 106.6742 cm^3
• Polarizability: 40.48955 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.25
• LOG S: -3.03
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6