N-cyclopropyl-2-[2-(3,4-dichlorophenyl)morpholin-4-yl]pyridine-4-carboxamide

• ChemBase ID: 597666
• Molecular Formular: C19H19Cl2N3O2
• Molecular Mass: 392.27906
• Monoisotopic Mass: 391.08543222
• SMILES: N1(c2cc(C(=O)NC3CC3)ccn2)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: O=C(c1ccnc(c1)N1CCOC(C1)c1ccc(c(c1)Cl)Cl)NC1CC1
• InChI: InChI=1S/C19H19Cl2N3O2/c20-15-4-1-12(9-16(15)21)17-11-24(7-8-26-17)18-10-13(5-6-22-18)19(25)23-14-2-3-14/h1,4-6,9-10,14,17H,2-3,7-8,11H2,(H,23,25)
• InChIKey: JNSQCOCZLPYYTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-[2-(3,4-dichlorophenyl)morpholin-4-yl]pyridine-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-2-[2-(3,4-dichlorophenyl)morpholin-4-yl]pyridine-4-carboxamide
• Synonyms: N-cyclopropyl-2-[2-(3,4-dichlorophenyl)morpholin-4-yl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.407229
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7174606
• LogD (pH = 7.4): 3.7710536
• Log P: 3.7717848
• Molar Refractivity: 102.7964 cm^3
• Polarizability: 38.936268 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.91
• LOG S: -2.84
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4