N-(3,4-difluorophenyl)-1-[3-(dimethylamino)benzoyl]piperidin-3-amine

• ChemBase ID: 753099
• Molecular Formular: C20H23F2N3O
• Molecular Mass: 359.4129264
• Monoisotopic Mass: 359.18091881
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: CN(c1cccc(c1)C(=O)N1CCCC(C1)Nc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C20H23F2N3O/c1-24(2)17-7-3-5-14(11-17)20(26)25-10-4-6-16(13-25)23-15-8-9-18(21)19(22)12-15/h3,5,7-9,11-12,16,23H,4,6,10,13H2,1-2H3
• InChIKey: PQVDZJZNLYLYLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-difluorophenyl)-1-[3-(dimethylamino)benzoyl]piperidin-3-amine
• IUPAC Traditional name: N-(3,4-difluorophenyl)-1-[3-(dimethylamino)benzoyl]piperidin-3-amine
• Synonyms: N-(3,4-difluorophenyl)-1-[3-(dimethylamino)benzoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3848076
• LogD (pH = 7.4): 3.4044955
• Log P: 3.4047494
• Molar Refractivity: 101.2852 cm^3
• Polarizability: 36.540455 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 4.1
• LOG S: -5.56
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3