N-[3-(4-{[(2,3-difluorophenyl)methyl]amino}piperidin-1-yl)phenyl]cyclopropanecarboxamide

• ChemBase ID: 526069
• Molecular Formular: C22H25F2N3O
• Molecular Mass: 385.4502064
• Monoisotopic Mass: 385.19656888
• SMILES: C(=O)(C1CC1)Nc1cc(N2CCC(NCc3c(c(F)ccc3)F)CC2)ccc1
• Canonical SMILES: O=C(C1CC1)Nc1cccc(c1)N1CCC(CC1)NCc1cccc(c1F)F
• InChI: InChI=1S/C22H25F2N3O/c23-20-6-1-3-16(21(20)24)14-25-17-9-11-27(12-10-17)19-5-2-4-18(13-19)26-22(28)15-7-8-15/h1-6,13,15,17,25H,7-12,14H2,(H,26,28)
• InChIKey: MPQHDZZUGUQMEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-{[(2,3-difluorophenyl)methyl]amino}piperidin-1-yl)phenyl]cyclopropanecarboxamide
• IUPAC Traditional name: N-[3-(4-{[(2,3-difluorophenyl)methyl]amino}piperidin-1-yl)phenyl]cyclopropanecarboxamide
• Synonyms: N-(3-{4-[(2,3-difluorobenzyl)amino]-1-piperidinyl}phenyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.945213
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.79073447
• LogD (pH = 7.4): 2.3629808
• Log P: 3.7524314
• Molar Refractivity: 107.9506 cm^3
• Polarizability: 40.06176 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.28
• LOG S: -6.4
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6