1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-3-(1H-indol-3-yl)propan-1-one

• ChemBase ID: 625697
• Molecular Formular: C22H23F2N3O
• Molecular Mass: 383.4343264
• Monoisotopic Mass: 383.18091881
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)F)F)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H23F2N3O/c23-19-9-8-16(12-20(19)24)26-17-4-3-11-27(14-17)22(28)10-7-15-13-25-21-6-2-1-5-18(15)21/h1-2,5-6,8-9,12-13,17,25-26H,3-4,7,10-11,14H2
• InChIKey: JFOWHQDMNDEUDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-3-(1H-indol-3-yl)propan-1-one
• IUPAC Traditional name: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-3-(1H-indol-3-yl)propan-1-one
• Synonyms: N-(3,4-difluorophenyl)-1-[3-(1H-indol-3-yl)propanoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.165247
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8076427
• LogD (pH = 7.4): 3.8200412
• Log P: 3.8202016
• Molar Refractivity: 106.5955 cm^3
• Polarizability: 40.775135 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 2
• Log P: 4.08
• LOG S: -5.93
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 5