4-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidine-1-carbonyl)pyridazine

• ChemBase ID: 475330
• Molecular Formular: C21H24F2N4O
• Molecular Mass: 386.4382664
• Monoisotopic Mass: 386.19181785
• SMILES: N1(C(=O)c2cnncc2)CC(C2CCN(Cc3c(c(F)ccc3)F)CC2)CC1
• Canonical SMILES: O=C(c1ccnnc1)N1CCC(C1)C1CCN(CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H24F2N4O/c22-19-3-1-2-18(20(19)23)13-26-9-5-15(6-10-26)17-7-11-27(14-17)21(28)16-4-8-24-25-12-16/h1-4,8,12,15,17H,5-7,9-11,13-14H2
• InChIKey: WTSIBFIKYZFPKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidine-1-carbonyl)pyridazine
• IUPAC Traditional name: 4-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidine-1-carbonyl)pyridazine
• Synonyms: 4-({3-[1-(2,3-difluorobenzyl)-4-piperidinyl]-1-pyrrolidinyl}carbonyl)pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.36529177
• LogD (pH = 7.4): 1.343874
• Log P: 1.8291346
• Molar Refractivity: 105.3687 cm^3
• Polarizability: 38.818794 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.58
• LOG S: -3.16
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4