N-[4-(4-{[3-(2,3-dihydro-1H-indol-1-yl)propyl]amino}piperidin-1-yl)phenyl]-2-fluorobenzamide

• ChemBase ID: 817477
• Molecular Formular: C29H33FN4O
• Molecular Mass: 472.5969232
• Monoisotopic Mass: 472.26383992
• SMILES: C(=O)(c1c(F)cccc1)Nc1ccc(N2CCC(CC2)NCCCN2c3c(CC2)cccc3)cc1
• Canonical SMILES: O=C(c1ccccc1F)Nc1ccc(cc1)N1CCC(CC1)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C29H33FN4O/c30-27-8-3-2-7-26(27)29(35)32-24-10-12-25(13-11-24)33-20-15-23(16-21-33)31-17-5-18-34-19-14-22-6-1-4-9-28(22)34/h1-4,6-13,23,31H,5,14-21H2,(H,32,35)
• InChIKey: HQYUXFKWPHGWFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-{[3-(2,3-dihydro-1H-indol-1-yl)propyl]amino}piperidin-1-yl)phenyl]-2-fluorobenzamide
• IUPAC Traditional name: N-[4-(4-{[3-(2,3-dihydroindol-1-yl)propyl]amino}piperidin-1-yl)phenyl]-2-fluorobenzamide
• Synonyms: N-[4-(4-{[3-(2,3-dihydro-1H-indol-1-yl)propyl]amino}-1-piperidinyl)phenyl]-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.164627
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7303911
• LogD (pH = 7.4): 2.2667203
• Log P: 4.969248
• Molar Refractivity: 143.0855 cm^3
• Polarizability: 52.868896 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.99
• LOG S: -5.95
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 8