2-fluoro-N-[4-(4-{[2-(1H-indol-1-yl)ethyl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase ID: 737010
• Molecular Formular: C28H29FN4O
• Molecular Mass: 456.5544632
• Monoisotopic Mass: 456.23253979
• SMILES: C(=O)(c1c(F)cccc1)Nc1ccc(N2CCC(CC2)NCCn2ccc3c2cccc3)cc1
• Canonical SMILES: O=C(c1ccccc1F)Nc1ccc(cc1)N1CCC(CC1)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C28H29FN4O/c29-26-7-3-2-6-25(26)28(34)31-23-9-11-24(12-10-23)32-18-14-22(15-19-32)30-16-20-33-17-13-21-5-1-4-8-27(21)33/h1-13,17,22,30H,14-16,18-20H2,(H,31,34)
• InChIKey: JUIHLLHBSGQYIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-[4-(4-{[2-(1H-indol-1-yl)ethyl]amino}piperidin-1-yl)phenyl]benzamide
• IUPAC Traditional name: 2-fluoro-N-[4-(4-{[2-(indol-1-yl)ethyl]amino}piperidin-1-yl)phenyl]benzamide
• Synonyms: 2-fluoro-N-[4-(4-{[2-(1H-indol-1-yl)ethyl]amino}-1-piperidinyl)phenyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.164542
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8523072
• LogD (pH = 7.4): 2.436869
• Log P: 5.0837936
• Molar Refractivity: 136.4651 cm^3
• Polarizability: 52.149647 Å^3
• Polar Surface Area: 49.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.75
• LOG S: -7.09
• Polar Surface Area: 49.3 Å^2
• Rotatable Bonds: 7