3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-[(4-fluorophenyl)methyl]aniline

• ChemBase ID: 574475
• Molecular Formular: C19H22FN3O
• Molecular Mass: 327.3958832
• Monoisotopic Mass: 327.17469056
• SMILES: N1(C(=O)c2cc(NCc3ccc(F)cc3)ccc2)CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)C(=O)c1cccc(c1)NCc1ccc(cc1)F
• InChI: InChI=1S/C19H22FN3O/c20-17-6-4-14(5-7-17)12-22-18-3-1-2-16(10-18)19(24)23-9-8-15(11-21)13-23/h1-7,10,15,22H,8-9,11-13,21H2
• InChIKey: JKBOMRBRCUXLDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-[(4-fluorophenyl)methyl]aniline
• IUPAC Traditional name: 3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-[(4-fluorophenyl)methyl]aniline
• Synonyms: (3-{[3-(aminomethyl)pyrrolidin-1-yl]carbonyl}phenyl)(4-fluorobenzyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1310899
• LogD (pH = 7.4): -0.41501668
• Log P: 1.879958
• Molar Refractivity: 95.4526 cm^3
• Polarizability: 35.38819 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.2
• LOG S: -2.61
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5