4-{2-[3-(4-fluorophenyl)pyrrolidin-1-yl]pyridine-4-carbonyl}morpholine

• ChemBase ID: 705199
• Molecular Formular: C20H22FN3O2
• Molecular Mass: 355.4059832
• Monoisotopic Mass: 355.16960518
• SMILES: N1(c2cc(C(=O)N3CCOCC3)ccn2)CC(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1CCN(C1)c1nccc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H22FN3O2/c21-18-3-1-15(2-4-18)17-6-8-24(14-17)19-13-16(5-7-22-19)20(25)23-9-11-26-12-10-23/h1-5,7,13,17H,6,8-12,14H2
• InChIKey: UCHCDEJANWJQEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[3-(4-fluorophenyl)pyrrolidin-1-yl]pyridine-4-carbonyl}morpholine
• IUPAC Traditional name: 4-{2-[3-(4-fluorophenyl)pyrrolidin-1-yl]pyridine-4-carbonyl}morpholine
• Synonyms: 4-{2-[3-(4-fluorophenyl)-1-pyrrolidinyl]isonicotinoyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5303965
• LogD (pH = 7.4): 2.58411
• Log P: 2.584843
• Molar Refractivity: 98.9135 cm^3
• Polarizability: 36.567623 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.06
• LOG S: -2.7
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3