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

• ChemBase ID: 376426
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(C(=O)c2c[nH]cc2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C(=O)c1cc[nH]c1)C(=O)NC1CC1
• InChI: InChI=1S/C21H25N3O4/c1-27-17-4-5-18(20(25)23-15-2-3-15)19(12-17)28-16-7-10-24(11-8-16)21(26)14-6-9-22-13-14/h4-6,9,12-13,15-16,22H,2-3,7-8,10-11H2,1H3,(H,23,25)
• InChIKey: UFOPCOQEHYDMNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-methoxy-2-{[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-cyclopropyl-4-methoxy-2-{[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-cyclopropyl-4-methoxy-2-{[1-(1H-pyrrol-3-ylcarbonyl)piperidin-4-yl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.182135
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.385543
• LogD (pH = 7.4): 1.3855431
• Log P: 1.3855432
• Molar Refractivity: 105.3223 cm^3
• Polarizability: 39.80158 Å^3
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.11
• LOG S: -3.4
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 6